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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:00:40 UTC

Update Date

2021-09-26 22:51:04 UTC

HMDB ID

HMDB0243781

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-(2-Methoxyphenyl)piperazine

Description

1-(2-Methoxyphenyl)piperazine belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Based on a literature review very few articles have been published on 1-(2-Methoxyphenyl)piperazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(2-methoxyphenyl)piperazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(2-Methoxyphenyl)piperazine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0243781
     RDKit          3D
1-(2-Methoxyphenyl)piperazine
 30 31  0  0  0  0  0  0  0  0999 V2000
   -2.7092   -2.1545   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5800   -1.3202   -0.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747    0.0632   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8972    0.6989   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976    2.0728   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159    2.7633    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5922    2.1332    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964    0.7594    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578    0.0896    0.2263 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -0.7308   -0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6293   -0.3125   -1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4719   -0.3867   -0.0359 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7599   -0.8329    1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6233    0.1693    1.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2879   -2.2776    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2893   -3.1645   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210   -1.7698   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8251    0.1358   -0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9423    2.5962   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876    3.8462    0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3371    2.6792    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966   -0.4948   -1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243   -1.7984   -0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921   -0.9905   -2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    0.6998   -1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3465   -0.9118   -0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633   -0.8587    1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2852   -1.8257    0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606    1.1879    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654   -0.0654    2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  8  3  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
M  END


  Mrv1652306031609462D          

 14 15  0  0  0  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  2  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243781

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC=C1N1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N2O/c1-14-11-5-3-2-4-10(11)13-8-6-12-7-9-13/h2-5,12H,6-9H2,1H3

> <INCHI_KEY>
VNZLQLYBRIOLFZ-UHFFFAOYSA-N

> <FORMULA>
C11H16N2O

> <MOLECULAR_WEIGHT>
192.262

> <EXACT_MASS>
192.126263143

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.19562348668432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-methoxyphenyl)piperazine

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.387690050666667

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.842460276839219

> <JCHEM_POLAR_SURFACE_AREA>
24.5

> <JCHEM_REFRACTIVITY>
57.705200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-methoxyphenyl)piperazine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0243781
     RDKit          3D
1-(2-Methoxyphenyl)piperazine
 30 31  0  0  0  0  0  0  0  0999 V2000
   -2.7092   -2.1545   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5800   -1.3202   -0.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747    0.0632   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8972    0.6989   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976    2.0728   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159    2.7633    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5922    2.1332    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964    0.7594    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578    0.0896    0.2263 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -0.7308   -0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6293   -0.3125   -1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4719   -0.3867   -0.0359 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7599   -0.8329    1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6233    0.1693    1.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2879   -2.2776    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2893   -3.1645   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210   -1.7698   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8251    0.1358   -0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9423    2.5962   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876    3.8462    0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3371    2.6792    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966   -0.4948   -1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243   -1.7984   -0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921   -0.9905   -2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    0.6998   -1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3465   -0.9118   -0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633   -0.8587    1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2852   -1.8257    0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606    1.1879    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654   -0.0654    2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  8  3  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2   10                                                       
CONECT    5    3   11                                                       
CONECT    6    8   12                                                       
CONECT    7    9   12                                                       
CONECT    8    6   13                                                       
CONECT    9    7   13                                                       
CONECT   10    4   11   13                                                  
CONECT   11    5   10   14                                                  
CONECT   12    6    7                                                       
CONECT   13    8    9   10                                                  
CONECT   14    1   11                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0243781
HETATM    1  C1  UNL     1      -2.709  -2.154  -0.305  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.580  -1.320  -0.124  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.675   0.063  -0.036  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.897   0.699  -0.121  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.998   2.073  -0.033  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.816   2.763   0.142  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.592   2.133   0.228  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.496   0.759   0.140  1.00  0.00           C  
HETATM    9  N1  UNL     1       0.758   0.090   0.226  1.00  0.00           N  
HETATM   10  C8  UNL     1       1.214  -0.731  -0.896  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.629  -0.313  -1.191  1.00  0.00           C  
HETATM   12  N2  UNL     1       3.472  -0.387  -0.036  1.00  0.00           N  
HETATM   13  C10 UNL     1       2.760  -0.833   1.143  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.623   0.169   1.370  1.00  0.00           C  
HETATM   15  H1  UNL     1      -3.288  -2.278   0.636  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.289  -3.164  -0.589  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.321  -1.770  -1.134  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.825   0.136  -0.260  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.942   2.596  -0.097  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.888   3.846   0.212  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.337   2.679   0.367  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.597  -0.495  -1.797  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.124  -1.798  -0.692  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.992  -0.991  -2.012  1.00  0.00           H  
HETATM   25  H11 UNL     1       2.590   0.700  -1.647  1.00  0.00           H  
HETATM   26  H12 UNL     1       4.347  -0.912  -0.213  1.00  0.00           H  
HETATM   27  H13 UNL     1       3.463  -0.859   1.981  1.00  0.00           H  
HETATM   28  H14 UNL     1       2.285  -1.826   0.988  1.00  0.00           H  
HETATM   29  H15 UNL     1       2.061   1.188   1.451  1.00  0.00           H  
HETATM   30  H16 UNL     1       1.065  -0.065   2.299  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   18
CONECT    5    6    6   19
CONECT    6    7   20
CONECT    7    8    8   21
CONECT    8    9
CONECT    9   10   14
CONECT   10   11   22   23
CONECT   11   12   24   25
CONECT   12   13   26
CONECT   13   14   27   28
CONECT   14   29   30
END

HMDB0243781
     RDKit          3D
1-(2-Methoxyphenyl)piperazine
 30 31  0  0  0  0  0  0  0  0999 V2000
   -2.7092   -2.1545   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5800   -1.3202   -0.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747    0.0632   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8972    0.6989   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976    2.0728   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159    2.7633    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5922    2.1332    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964    0.7594    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578    0.0896    0.2263 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -0.7308   -0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6293   -0.3125   -1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4719   -0.3867   -0.0359 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7599   -0.8329    1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6233    0.1693    1.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2879   -2.2776    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2893   -3.1645   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210   -1.7698   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8251    0.1358   -0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9423    2.5962   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876    3.8462    0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3371    2.6792    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966   -0.4948   -1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243   -1.7984   -0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921   -0.9905   -2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    0.6998   -1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3465   -0.9118   -0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633   -0.8587    1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2852   -1.8257    0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606    1.1879    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654   -0.0654    2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  8  3  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-(2-Methoxyphenyl)piperazine dihydrochloride	HMDB
1-(2-Methoxyphenyl)piperazine hydrochloride	HMDB
O-Methoxyphenylpiperazine	HMDB
1-(Ortho-methoxyphenyl)piperazine	HMDB

Chemical Formula

C₁₁H₁₆N₂O

Average Molecular Weight

192.262

Monoisotopic Molecular Weight

192.126263143

IUPAC Name

1-(2-methoxyphenyl)piperazine

Traditional Name

1-(2-methoxyphenyl)piperazine

CAS Registry Number

Not Available

SMILES

COC1=CC=CC=C1N1CCNCC1

InChI Identifier

InChI=1S/C11H16N2O/c1-14-11-5-3-2-4-10(11)13-8-6-12-7-9-13/h2-5,12H,6-9H2,1H3

InChI Key

VNZLQLYBRIOLFZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Phenylpiperazines

Alternative Parents

Substituents

Phenylpiperazine
N-arylpiperazine
Aminophenyl ether
Methoxyaniline
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Tertiary amine
Secondary amine
Azacycle
Ether
Secondary aliphatic amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.42	ALOGPS
logP	1.39	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Basic)	8.84	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	24.5 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	57.71 m³·mol⁻¹	ChemAxon
Polarizability	21.2 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	141.983	30932474
DeepCCS	[M-H]-	139.365	30932474
DeepCCS	[M-2H]-	174.967	30932474
DeepCCS	[M+Na]+	150.453	30932474
AllCCS	[M+H]+	142.3	32859911
AllCCS	[M+H-H2O]+	138.0	32859911
AllCCS	[M+NH4]+	146.3	32859911
AllCCS	[M+Na]+	147.5	32859911
AllCCS	[M-H]-	145.9	32859911
AllCCS	[M+Na-2H]-	146.4	32859911
AllCCS	[M+HCOO]-	147.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.5353 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.67 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	584.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	270.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	128.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	173.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	68.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	258.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	294.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	496.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	690.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	215.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	837.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	193.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	238.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	497.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	381.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	29.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(2-Methoxyphenyl)piperazine	COC1=CC=CC=C1N1CCNCC1	2204.2	Standard polar	33892256
1-(2-Methoxyphenyl)piperazine	COC1=CC=CC=C1N1CCNCC1	1665.0	Standard non polar	33892256
1-(2-Methoxyphenyl)piperazine	COC1=CC=CC=C1N1CCNCC1	1642.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(2-Methoxyphenyl)piperazine,1TMS,isomer #1	COC1=CC=CC=C1N1CCN([Si](C)(C)C)CC1	1839.0	Semi standard non polar	33892256
1-(2-Methoxyphenyl)piperazine,1TMS,isomer #1	COC1=CC=CC=C1N1CCN([Si](C)(C)C)CC1	1891.9	Standard non polar	33892256
1-(2-Methoxyphenyl)piperazine,1TMS,isomer #1	COC1=CC=CC=C1N1CCN([Si](C)(C)C)CC1	2403.6	Standard polar	33892256
1-(2-Methoxyphenyl)piperazine,1TBDMS,isomer #1	COC1=CC=CC=C1N1CCN([Si](C)(C)C(C)(C)C)CC1	2073.6	Semi standard non polar	33892256
1-(2-Methoxyphenyl)piperazine,1TBDMS,isomer #1	COC1=CC=CC=C1N1CCN([Si](C)(C)C(C)(C)C)CC1	2110.3	Standard non polar	33892256
1-(2-Methoxyphenyl)piperazine,1TBDMS,isomer #1	COC1=CC=CC=C1N1CCN([Si](C)(C)C(C)(C)C)CC1	2573.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2-Methoxyphenyl)piperazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-004m-2900000000-b7c61147a93ffe360d47	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2-Methoxyphenyl)piperazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Methoxyphenyl)piperazine 10V, Positive-QTOF	splash10-0006-0900000000-9df302ac75f13a9472c4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Methoxyphenyl)piperazine 20V, Positive-QTOF	splash10-01ox-0900000000-b7268c339d36980afcdd	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Methoxyphenyl)piperazine 40V, Positive-QTOF	splash10-0pbc-9500000000-89cf414b461279ecb209	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Methoxyphenyl)piperazine 10V, Negative-QTOF	splash10-0006-0900000000-673b170d6d96753faab0	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Methoxyphenyl)piperazine 20V, Negative-QTOF	splash10-0006-1900000000-f58187d8b4dac7c6a598	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Methoxyphenyl)piperazine 40V, Negative-QTOF	splash10-0006-9100000000-a7eb0337b28ef8c61f99	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Methoxyphenyl)piperazine 10V, Positive-QTOF	splash10-0006-0900000000-e15cabc0bda602ee06d6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Methoxyphenyl)piperazine 20V, Positive-QTOF	splash10-0006-0900000000-7fc30b2b1faf41792797	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Methoxyphenyl)piperazine 40V, Positive-QTOF	splash10-0006-9800000000-065dbb56be192cfbee99	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Methoxyphenyl)piperazine 10V, Negative-QTOF	splash10-0006-0900000000-4dd4451b1f851e3d0321	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Methoxyphenyl)piperazine 20V, Negative-QTOF	splash10-0006-0900000000-4704f5819baab9704b5c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Methoxyphenyl)piperazine 40V, Negative-QTOF	splash10-000i-3900000000-568850aef2d47c810a2b	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

1306

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1346

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 1-(2-Methoxyphenyl)piperazine (HMDB0243781)

MOL for HMDB0243781 (1-(2-Methoxyphenyl)piperazine)

3D MOL for HMDB0243781 (1-(2-Methoxyphenyl)piperazine)

3D SDF for HMDB0243781 (1-(2-Methoxyphenyl)piperazine)

3D-SDF for HMDB0243781 (1-(2-Methoxyphenyl)piperazine)

PDB for HMDB0243781 (1-(2-Methoxyphenyl)piperazine)

3D PDB for HMDB0243781 (1-(2-Methoxyphenyl)piperazine)

SMILES for HMDB0243781 (1-(2-Methoxyphenyl)piperazine)

INCHI for HMDB0243781 (1-(2-Methoxyphenyl)piperazine)

Structure for HMDB0243781 (1-(2-Methoxyphenyl)piperazine)

3D Structure for HMDB0243781 (1-(2-Methoxyphenyl)piperazine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra