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Showing metabocard for Cyclohexanecarboxamide, n-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-n-2-pyridinyl- (HMDB0259890)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 22:50:50 UTC
Update Date2021-09-26 23:17:43 UTC
HMDB IDHMDB0259890
Secondary Accession NumbersNone
Metabolite Identification
Common NameCyclohexanecarboxamide, n-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-n-2-pyridinyl-
DescriptionN-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-N-(pyridin-2-yl)cyclohexanecarboxamide 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 a small amount of articles have been published on N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-N-(pyridin-2-yl)cyclohexanecarboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cyclohexanecarboxamide, n-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-n-2-pyridinyl- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cyclohexanecarboxamide, n-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-n-2-pyridinyl- 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0259890 (Cyclohexanecarboxamide, n-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-n-2-pyridinyl-)


  Mrv1533004241523182D          

 31 34  0  0  0  0            999 V2000
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0259890 (Cyclohexanecarboxamide, n-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-n-2-pyridinyl-)

HMDB0259890
     RDKit          3D
Cyclohexanecarboxamide, n-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-n-2-py...
 65 68  0  0  0  0  0  0  0  0999 V2000
    7.1259   -0.9329    1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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3D SDF for HMDB0259890 (Cyclohexanecarboxamide, n-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-n-2-pyridinyl-)


  Mrv1533004241523182D          

 31 34  0  0  0  0            999 V2000
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0259890

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC=C1N1CCN(CCN(C(=O)C2CCCCC2)C2=CC=CC=N2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C25H34N4O2/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3

> <INCHI_KEY>
SBPRIAGPYFYCRT-UHFFFAOYSA-N

> <FORMULA>
C25H34N4O2

> <MOLECULAR_WEIGHT>
422.573

> <EXACT_MASS>
422.268176351

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
48.400388958922335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-N-(pyridin-2-yl)cyclohexanecarboxamide

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
4.164522617333333

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.73743996725494

> <JCHEM_POLAR_SURFACE_AREA>
48.910000000000004

> <JCHEM_REFRACTIVITY>
124.42660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-N-(pyridin-2-yl)cyclohexanecarboxamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0259890 (Cyclohexanecarboxamide, n-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-n-2-pyridinyl-)

HMDB0259890
     RDKit          3D
Cyclohexanecarboxamide, n-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-n-2-py...
 65 68  0  0  0  0  0  0  0  0999 V2000
    7.1259   -0.9329    1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8583   -0.3823    0.8551 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7334    0.5960   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8976    1.0224   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8541    1.9907   -1.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    2.5671   -2.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5275    2.1450   -1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5344    1.1637   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3376    0.8073    0.2227 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266    1.1027   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203    0.0419   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058   -0.8545    0.9287 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912   -0.9543    1.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063   -1.5707    1.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828   -1.0453    0.8427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229   -0.1019    1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5394    0.6207    2.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610    0.1860    0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6918   -0.1010   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2542   -0.0924   -0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7509    1.1607    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6534    2.2020    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5772    1.6673    1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0744   -1.5667   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977   -0.7827   -1.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886   -1.3262   -2.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2547   -2.6564   -3.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286   -3.4280   -1.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371   -2.8837   -0.6698 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5789   -1.1537    1.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2491    0.1842    1.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8007   -0.1692    1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6448   -1.2514    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613   -1.8064    1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8569    0.5939   -0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7593    2.2953   -2.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6509    3.3228   -2.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732    2.5980   -1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1243    1.2634   -1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965    2.0435    0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415   -0.4630   -1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381    0.5785    0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8159   -1.5416    2.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1749    0.0706    2.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941   -1.7167    2.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985   -2.6711    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9796   -0.3802    1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4897   -1.1545   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3533    0.5662   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6373   -0.1925   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5101   -0.9910    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6621    1.5494   -0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0088    0.8937    1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2360    2.4300   -0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0544    3.1036    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6870    2.2817    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551    1.7607    2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973    0.2679   -1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8509   -0.7114   -3.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366   -3.1399   -3.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437   -4.5037   -1.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.7080    0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710   -1.8034    2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4768    0.7916    2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1405    0.1684    2.1266 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
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 15 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 12 30  1  0
 30 31  1  0
  8  3  1  0
 31  9  1  0
 23 18  1  0
 29 24  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 30 62  1  0
 30 63  1  0
 31 64  1  0
 31 65  1  0
M  END
Download

PDB for HMDB0259890 (Cyclohexanecarboxamide, n-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-n-2-pyridinyl-)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.334 -11.550   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -1.334 -10.010   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -5.335  -9.240   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -4.001  -6.930   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   17   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END
Download

3D PDB for HMDB0259890 (Cyclohexanecarboxamide, n-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-n-2-pyridinyl-)

COMPND    HMDB0259890
HETATM    1  C1  UNL     1       7.126  -0.933   1.147  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.858  -0.382   0.855  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.733   0.596  -0.110  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.898   1.022  -0.785  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.854   1.991  -1.761  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.645   2.567  -2.097  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.527   2.145  -1.437  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.534   1.164  -0.440  1.00  0.00           C  
HETATM    9  N1  UNL     1       3.338   0.807   0.223  1.00  0.00           N  
HETATM   10  C8  UNL     1       2.027   1.103  -0.374  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.020   0.042  -0.129  1.00  0.00           C  
HETATM   12  N2  UNL     1       1.206  -0.854   0.929  1.00  0.00           N  
HETATM   13  C10 UNL     1       0.291  -0.954   1.978  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.006  -1.571   1.746  1.00  0.00           C  
HETATM   15  N3  UNL     1      -1.983  -1.045   0.843  1.00  0.00           N  
HETATM   16  C12 UNL     1      -2.923  -0.102   1.335  1.00  0.00           C  
HETATM   17  O2  UNL     1      -2.539   0.621   2.370  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.261   0.186   0.888  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.692  -0.101  -0.493  1.00  0.00           C  
HETATM   20  C15 UNL     1      -6.254  -0.092  -0.449  1.00  0.00           C  
HETATM   21  C16 UNL     1      -6.751   1.161   0.219  1.00  0.00           C  
HETATM   22  C17 UNL     1      -5.653   2.202   0.289  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.577   1.667   1.218  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.074  -1.567  -0.463  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.898  -0.783  -1.606  1.00  0.00           C  
HETATM   26  C21 UNL     1      -1.989  -1.326  -2.862  1.00  0.00           C  
HETATM   27  C22 UNL     1      -2.255  -2.656  -3.007  1.00  0.00           C  
HETATM   28  C23 UNL     1      -2.429  -3.428  -1.869  1.00  0.00           C  
HETATM   29  N4  UNL     1      -2.337  -2.884  -0.670  1.00  0.00           N  
HETATM   30  C24 UNL     1       2.579  -1.154   1.289  1.00  0.00           C  
HETATM   31  C25 UNL     1       3.249   0.184   1.525  1.00  0.00           C  
HETATM   32  H1  UNL     1       7.801  -0.169   1.608  1.00  0.00           H  
HETATM   33  H2  UNL     1       7.645  -1.251   0.206  1.00  0.00           H  
HETATM   34  H3  UNL     1       7.061  -1.806   1.819  1.00  0.00           H  
HETATM   35  H4  UNL     1       7.857   0.594  -0.541  1.00  0.00           H  
HETATM   36  H5  UNL     1       7.759   2.295  -2.267  1.00  0.00           H  
HETATM   37  H6  UNL     1       5.651   3.323  -2.865  1.00  0.00           H  
HETATM   38  H7  UNL     1       3.573   2.598  -1.691  1.00  0.00           H  
HETATM   39  H8  UNL     1       2.124   1.263  -1.471  1.00  0.00           H  
HETATM   40  H9  UNL     1       1.696   2.043   0.142  1.00  0.00           H  
HETATM   41  H10 UNL     1       0.841  -0.463  -1.116  1.00  0.00           H  
HETATM   42  H11 UNL     1       0.038   0.578   0.074  1.00  0.00           H  
HETATM   43  H12 UNL     1       0.816  -1.542   2.810  1.00  0.00           H  
HETATM   44  H13 UNL     1       0.175   0.071   2.517  1.00  0.00           H  
HETATM   45  H14 UNL     1      -1.594  -1.717   2.731  1.00  0.00           H  
HETATM   46  H15 UNL     1      -0.799  -2.671   1.469  1.00  0.00           H  
HETATM   47  H16 UNL     1      -4.980  -0.380   1.571  1.00  0.00           H  
HETATM   48  H17 UNL     1      -4.490  -1.155  -0.808  1.00  0.00           H  
HETATM   49  H18 UNL     1      -4.353   0.566  -1.284  1.00  0.00           H  
HETATM   50  H19 UNL     1      -6.637  -0.193  -1.478  1.00  0.00           H  
HETATM   51  H20 UNL     1      -6.510  -0.991   0.161  1.00  0.00           H  
HETATM   52  H21 UNL     1      -7.662   1.549  -0.260  1.00  0.00           H  
HETATM   53  H22 UNL     1      -7.009   0.894   1.282  1.00  0.00           H  
HETATM   54  H23 UNL     1      -5.236   2.430  -0.706  1.00  0.00           H  
HETATM   55  H24 UNL     1      -6.054   3.104   0.800  1.00  0.00           H  
HETATM   56  H25 UNL     1      -3.687   2.282   1.078  1.00  0.00           H  
HETATM   57  H26 UNL     1      -4.955   1.761   2.243  1.00  0.00           H  
HETATM   58  H27 UNL     1      -1.697   0.268  -1.438  1.00  0.00           H  
HETATM   59  H28 UNL     1      -1.851  -0.711  -3.734  1.00  0.00           H  
HETATM   60  H29 UNL     1      -2.337  -3.140  -3.980  1.00  0.00           H  
HETATM   61  H30 UNL     1      -2.644  -4.504  -1.983  1.00  0.00           H  
HETATM   62  H31 UNL     1       3.004  -1.708   0.433  1.00  0.00           H  
HETATM   63  H32 UNL     1       2.571  -1.803   2.169  1.00  0.00           H  
HETATM   64  H33 UNL     1       2.477   0.792   2.080  1.00  0.00           H  
HETATM   65  H34 UNL     1       4.140   0.168   2.127  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   35
CONECT    5    6    6   36
CONECT    6    7   37
CONECT    7    8    8   38
CONECT    8    9
CONECT    9   10   31
CONECT   10   11   39   40
CONECT   11   12   41   42
CONECT   12   13   30
CONECT   13   14   43   44
CONECT   14   15   45   46
CONECT   15   16   24
CONECT   16   17   17   18
CONECT   18   19   23   47
CONECT   19   20   48   49
CONECT   20   21   50   51
CONECT   21   22   52   53
CONECT   22   23   54   55
CONECT   23   56   57
CONECT   24   25   25   29
CONECT   25   26   58
CONECT   26   27   27   59
CONECT   27   28   60
CONECT   28   29   29   61
CONECT   30   31   62   63
CONECT   31   64   65
END
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SMILES for HMDB0259890 (Cyclohexanecarboxamide, n-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-n-2-pyridinyl-)

COC1=CC=CC=C1N1CCN(CCN(C(=O)C2CCCCC2)C2=CC=CC=N2)CC1
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INCHI for HMDB0259890 (Cyclohexanecarboxamide, n-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-n-2-pyridinyl-)

InChI=1S/C25H34N4O2/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC25H34N4O2
Average Molecular Weight422.573
Monoisotopic Molecular Weight422.268176351
IUPAC NameN-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-N-(pyridin-2-yl)cyclohexanecarboxamide
Traditional NameN-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-N-(pyridin-2-yl)cyclohexanecarboxamide
CAS Registry NumberNot Available
SMILES
COC1=CC=CC=C1N1CCN(CCN(C(=O)C2CCCCC2)C2=CC=CC=N2)CC1
InChI Identifier
InChI=1S/C25H34N4O2/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3
InChI KeySBPRIAGPYFYCRT-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazinanes
Sub ClassPiperazines
Direct ParentPhenylpiperazines
Alternative Parents
Substituents
  • Phenylpiperazine
  • N-arylpiperazine
  • Aminophenyl ether
  • Methoxyaniline
  • Phenoxy compound
  • Anisole
  • Tertiary aliphatic/aromatic amine
  • Phenol ether
  • Methoxybenzene
  • Aniline or substituted anilines
  • Dialkylarylamine
  • Alkyl aryl ether
  • N-alkylpiperazine
  • Monocyclic benzene moiety
  • Pyridine
  • Imidolactam
  • Benzenoid
  • Tertiary carboxylic acid amide
  • Heteroaromatic compound
  • Tertiary amine
  • Tertiary aliphatic amine
  • Carboxamide group
  • Amino acid or derivatives
  • Carboxylic acid derivative
  • Ether
  • Azacycle
  • Amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.07ALOGPS
logP4.16ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)6.74ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area48.91 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity124.43 m³·mol⁻¹ChemAxon
Polarizability48.4 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+203.86732859911
AllCCS[M+H-H2O]+201.70332859911
AllCCS[M+Na]+206.41932859911
AllCCS[M+NH4]+205.85232859911
AllCCS[M-H]-195.17432859911
AllCCS[M+Na-2H]-195.96532859911
AllCCS[M+HCOO]-196.97832859911
DeepCCS[M+H]+202.83530932474
DeepCCS[M-H]-200.29430932474
DeepCCS[M-2H]-234.76830932474
DeepCCS[M+Na]+210.02130932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Cyclohexanecarboxamide, n-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-n-2-pyridinyl-COC1=CC=CC=C1N1CCN(CCN(C(=O)C2CCCCC2)C2=CC=CC=N2)CC13711.9Standard polar33892256
Cyclohexanecarboxamide, n-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-n-2-pyridinyl-COC1=CC=CC=C1N1CCN(CCN(C(=O)C2CCCCC2)C2=CC=CC=N2)CC13328.3Standard non polar33892256
Cyclohexanecarboxamide, n-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-n-2-pyridinyl-COC1=CC=CC=C1N1CCN(CCN(C(=O)C2CCCCC2)C2=CC=CC=N2)CC13472.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cyclohexanecarboxamide, n-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-n-2-pyridinyl- GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bu0-3694000000-841f67f5f056332fe6052021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclohexanecarboxamide, n-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-n-2-pyridinyl- GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5482
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]