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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:19:38 UTC

Update Date

2021-09-26 23:11:28 UTC

HMDB ID

HMDB0256069

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N'-[(6-Oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-2-[4-(phenylmethyl)-1-piperazinyl]acetohydrazide

Description

2-(4-benzylpiperazin-1-yl)-N-{[2-hydroxy-3-(prop-2-en-1-yl)phenyl]methylidene}ethanehydrazonic acid belongs to the class of organic compounds known as n-piperazineacetamides. These are heterocyclic compounds containing a piperazine ring, which N-substituted with an acetamide group. Based on a literature review very few articles have been published on 2-(4-benzylpiperazin-1-yl)-N-{[2-hydroxy-3-(prop-2-en-1-yl)phenyl]methylidene}ethanehydrazonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). N'-[(6-oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-2-[4-(phenylmethyl)-1-piperazinyl]acetohydrazide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N'-[(6-Oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-2-[4-(phenylmethyl)-1-piperazinyl]acetohydrazide 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


  Mrv1652309112118192D          

 29 31  0  0  0  0            999 V2000
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -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
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  8  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
M  END

HMDB0256069
     RDKit          3D
N'-[(6-Oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-2-[4-(phenylmeth...
 57 59  0  0  0  0  0  0  0  0999 V2000
   -9.2485    0.7360   -1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2305    1.4971   -1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8955    1.8132    0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8382    0.8036    0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0203    0.0410    2.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9751   -0.8531    2.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8190   -0.9380    1.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7596   -0.0995    0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5331   -0.0582   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6022   -1.0669   -0.0740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5786   -0.6229   -0.8005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477   -0.1744   -1.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236    0.1618   -2.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5899   -0.3004   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009   -0.8202   -0.8314 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6126   -0.3248   -1.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0053   -0.8907   -1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100   -0.7699   -0.0355 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.3343    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5937   -0.2697    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2663    1.0229   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2002    2.0416   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5299    1.7181    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8719    0.4220    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9154   -0.5670    0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978   -0.9271    0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2078   -1.7533    0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7301    0.7304    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5280    1.4472   -0.9991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8944    0.3193   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4271    0.4396   -2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5986    1.9191   -1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3499    2.8032    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6903    1.7780    1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9333    0.1336    2.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1452   -1.4167    3.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542   -1.5368    1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532    0.8498   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -1.0401   -1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248    0.9246   -0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2898   -0.3466    0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    0.7885   -1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238   -0.6600   -2.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623   -2.0159   -1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206   -0.4941   -1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7595   -2.2033   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666   -1.6159    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2372    1.2317   -0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8533    3.0315   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2419    2.5377    0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9053    0.2055    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1447   -1.6045    0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025   -1.4664    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210    0.0451    1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -2.6567   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823   -1.8724    0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7915    1.2576   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 18 26  1  0
 26 27  1  0
  8 28  2  0
 28 29  1  0
 28  4  1  0
 27 15  1  0
 25 20  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
 11 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 19 46  1  0
 19 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 29 57  1  0
M  END


  Mrv1652309112118192D          

 29 31  0  0  0  0            999 V2000
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -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
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  8  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256069

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(C=NNC(=O)CN2CCN(CC3=CC=CC=C3)CC2)C=CC=C1CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,29H,1,7,12-15,17-18H2,(H,25,28)

> <INCHI_KEY>
YQNRVGJCPCNMKT-UHFFFAOYSA-N

> <FORMULA>
C23H28N4O2

> <MOLECULAR_WEIGHT>
392.503

> <EXACT_MASS>
392.221226158

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
44.15939949690909

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-benzylpiperazin-1-yl)-N'-{[2-hydroxy-3-(prop-2-en-1-yl)phenyl]methylidene}acetohydrazide

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
3.20199444570373

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.704549473196705

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.580790228553187

> <JCHEM_PKA_STRONGEST_BASIC>
7.165544107971655

> <JCHEM_POLAR_SURFACE_AREA>
68.17

> <JCHEM_REFRACTIVITY>
117.9249

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-benzylpiperazin-1-yl)-N'-{[2-hydroxy-3-(prop-2-en-1-yl)phenyl]methylidene}acetohydrazide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256069
     RDKit          3D
N'-[(6-Oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-2-[4-(phenylmeth...
 57 59  0  0  0  0  0  0  0  0999 V2000
   -9.2485    0.7360   -1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2305    1.4971   -1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8955    1.8132    0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8382    0.8036    0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0203    0.0410    2.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9751   -0.8531    2.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8190   -0.9380    1.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7596   -0.0995    0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5331   -0.0582   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6022   -1.0669   -0.0740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5786   -0.6229   -0.8005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477   -0.1744   -1.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236    0.1618   -2.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5899   -0.3004   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009   -0.8202   -0.8314 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6126   -0.3248   -1.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0053   -0.8907   -1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100   -0.7699   -0.0355 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.3343    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5937   -0.2697    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2663    1.0229   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2002    2.0416   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5299    1.7181    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8719    0.4220    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9154   -0.5670    0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978   -0.9271    0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2078   -1.7533    0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7301    0.7304    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5280    1.4472   -0.9991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8944    0.3193   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4271    0.4396   -2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5986    1.9191   -1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3499    2.8032    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6903    1.7780    1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9333    0.1336    2.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1452   -1.4167    3.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542   -1.5368    1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532    0.8498   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -1.0401   -1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248    0.9246   -0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2898   -0.3466    0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    0.7885   -1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238   -0.6600   -2.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623   -2.0159   -1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206   -0.4941   -1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7595   -2.2033   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666   -1.6159    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2372    1.2317   -0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8533    3.0315   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2419    2.5377    0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9053    0.2055    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1447   -1.6045    0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025   -1.4664    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210    0.0451    1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -2.6567   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823   -1.8724    0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7915    1.2576   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 18 26  1  0
 26 27  1  0
  8 28  2  0
 28 29  1  0
 28  4  1  0
 27 15  1  0
 25 20  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
 11 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 19 46  1  0
 19 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 29 57  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0     -10.669 -13.860   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0     -12.003 -14.630   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0     -13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -13.337 -12.320   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0     -16.004 -13.860   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0     -17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0     -18.672 -12.320   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0     -17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -24.006 -13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -24.006 -12.320   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -22.673 -11.550   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8    4   10                                                  
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0256069
HETATM    1  C1  UNL     1      -9.248   0.736  -1.217  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.231   1.497  -1.012  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.896   1.813   0.422  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.838   0.804   0.855  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.020   0.041   2.032  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.975  -0.853   2.431  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.819  -0.938   1.671  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.760  -0.100   0.516  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.533  -0.058  -0.109  1.00  0.00           C  
HETATM   10  N1  UNL     1      -2.602  -1.067  -0.074  1.00  0.00           N  
HETATM   11  N2  UNL     1      -1.579  -0.623  -0.800  1.00  0.00           N  
HETATM   12  C10 UNL     1      -0.548  -0.174  -1.539  1.00  0.00           C  
HETATM   13  O1  UNL     1      -0.224   0.162  -2.533  1.00  0.00           O  
HETATM   14  C11 UNL     1       0.590  -0.300  -0.418  1.00  0.00           C  
HETATM   15  N3  UNL     1       1.701  -0.820  -0.831  1.00  0.00           N  
HETATM   16  C12 UNL     1       2.613  -0.325  -1.746  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.005  -0.891  -1.412  1.00  0.00           C  
HETATM   18  N4  UNL     1       4.310  -0.770  -0.035  1.00  0.00           N  
HETATM   19  C14 UNL     1       5.544  -1.334   0.341  1.00  0.00           C  
HETATM   20  C15 UNL     1       6.594  -0.270   0.184  1.00  0.00           C  
HETATM   21  C16 UNL     1       6.266   1.023  -0.145  1.00  0.00           C  
HETATM   22  C17 UNL     1       7.200   2.042  -0.226  1.00  0.00           C  
HETATM   23  C18 UNL     1       8.530   1.718   0.041  1.00  0.00           C  
HETATM   24  C19 UNL     1       8.872   0.422   0.374  1.00  0.00           C  
HETATM   25  C20 UNL     1       7.915  -0.567   0.457  1.00  0.00           C  
HETATM   26  C21 UNL     1       3.298  -0.927   0.914  1.00  0.00           C  
HETATM   27  C22 UNL     1       2.208  -1.753   0.224  1.00  0.00           C  
HETATM   28  C23 UNL     1      -5.730   0.730   0.130  1.00  0.00           C  
HETATM   29  O2  UNL     1      -5.528   1.447  -0.999  1.00  0.00           O  
HETATM   30  H1  UNL     1      -9.894   0.319  -0.487  1.00  0.00           H  
HETATM   31  H2  UNL     1      -9.427   0.440  -2.261  1.00  0.00           H  
HETATM   32  H3  UNL     1      -7.599   1.919  -1.758  1.00  0.00           H  
HETATM   33  H4  UNL     1      -7.350   2.803   0.497  1.00  0.00           H  
HETATM   34  H5  UNL     1      -8.690   1.778   1.143  1.00  0.00           H  
HETATM   35  H6  UNL     1      -7.933   0.134   2.551  1.00  0.00           H  
HETATM   36  H7  UNL     1      -6.145  -1.417   3.287  1.00  0.00           H  
HETATM   37  H8  UNL     1      -3.954  -1.537   1.961  1.00  0.00           H  
HETATM   38  H9  UNL     1      -3.053   0.850  -0.593  1.00  0.00           H  
HETATM   39  H10 UNL     1      -2.210  -1.040  -1.890  1.00  0.00           H  
HETATM   40  H11 UNL     1       0.825   0.925  -0.474  1.00  0.00           H  
HETATM   41  H12 UNL     1       0.290  -0.347   0.617  1.00  0.00           H  
HETATM   42  H13 UNL     1       2.672   0.788  -1.789  1.00  0.00           H  
HETATM   43  H14 UNL     1       2.424  -0.660  -2.816  1.00  0.00           H  
HETATM   44  H15 UNL     1       3.962  -2.016  -1.666  1.00  0.00           H  
HETATM   45  H16 UNL     1       4.821  -0.494  -1.995  1.00  0.00           H  
HETATM   46  H17 UNL     1       5.760  -2.203  -0.308  1.00  0.00           H  
HETATM   47  H18 UNL     1       5.567  -1.616   1.425  1.00  0.00           H  
HETATM   48  H19 UNL     1       5.237   1.232  -0.376  1.00  0.00           H  
HETATM   49  H20 UNL     1       6.853   3.031  -0.463  1.00  0.00           H  
HETATM   50  H21 UNL     1       9.242   2.538   0.033  1.00  0.00           H  
HETATM   51  H22 UNL     1       9.905   0.206   0.635  1.00  0.00           H  
HETATM   52  H23 UNL     1       8.145  -1.605   0.676  1.00  0.00           H  
HETATM   53  H24 UNL     1       3.503  -1.466   1.826  1.00  0.00           H  
HETATM   54  H25 UNL     1       2.821   0.045   1.202  1.00  0.00           H  
HETATM   55  H26 UNL     1       2.524  -2.657  -0.209  1.00  0.00           H  
HETATM   56  H27 UNL     1       1.382  -1.872   0.882  1.00  0.00           H  
HETATM   57  H28 UNL     1      -4.792   1.258  -1.697  1.00  0.00           H  
CONECT    1    2    2   30   31
CONECT    2    3   32
CONECT    3    4   33   34
CONECT    4    5    5   28
CONECT    5    6   35
CONECT    6    7    7   36
CONECT    7    8   37
CONECT    8    9   28   28
CONECT    9   10   10   38
CONECT   10   11
CONECT   11   12   39
CONECT   12   13   13   14
CONECT   14   15   40   41
CONECT   15   16   27
CONECT   16   17   42   43
CONECT   17   18   44   45
CONECT   18   19   26
CONECT   19   20   46   47
CONECT   20   21   21   25
CONECT   21   22   48
CONECT   22   23   23   49
CONECT   23   24   50
CONECT   24   25   25   51
CONECT   25   52
CONECT   26   27   53   54
CONECT   27   55   56
CONECT   28   29
CONECT   29   57
END

HMDB0256069
     RDKit          3D
N'-[(6-Oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-2-[4-(phenylmeth...
 57 59  0  0  0  0  0  0  0  0999 V2000
   -9.2485    0.7360   -1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2305    1.4971   -1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8955    1.8132    0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8382    0.8036    0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0203    0.0410    2.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9751   -0.8531    2.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8190   -0.9380    1.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7596   -0.0995    0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5331   -0.0582   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6022   -1.0669   -0.0740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5786   -0.6229   -0.8005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477   -0.1744   -1.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236    0.1618   -2.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5899   -0.3004   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009   -0.8202   -0.8314 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6126   -0.3248   -1.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0053   -0.8907   -1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100   -0.7699   -0.0355 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.3343    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5937   -0.2697    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2663    1.0229   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2002    2.0416   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5299    1.7181    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8719    0.4220    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9154   -0.5670    0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978   -0.9271    0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2078   -1.7533    0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7301    0.7304    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5280    1.4472   -0.9991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8944    0.3193   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4271    0.4396   -2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5986    1.9191   -1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3499    2.8032    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6903    1.7780    1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9333    0.1336    2.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1452   -1.4167    3.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542   -1.5368    1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532    0.8498   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -1.0401   -1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248    0.9246   -0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2898   -0.3466    0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    0.7885   -1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238   -0.6600   -2.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623   -2.0159   -1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206   -0.4941   -1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7595   -2.2033   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666   -1.6159    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2372    1.2317   -0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8533    3.0315   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2419    2.5377    0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9053    0.2055    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1447   -1.6045    0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025   -1.4664    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210    0.0451    1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -2.6567   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823   -1.8724    0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7915    1.2576   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 18 26  1  0
 26 27  1  0
  8 28  2  0
 28 29  1  0
 28  4  1  0
 27 15  1  0
 25 20  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
 11 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 19 46  1  0
 19 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 29 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(4-Benzylpiperazin-1-yl)-N-{[2-hydroxy-3-(prop-2-en-1-yl)phenyl]methylidene}ethanehydrazonate	Generator

Chemical Formula

C₂₃H₂₈N₄O₂

Average Molecular Weight

392.503

Monoisotopic Molecular Weight

392.221226158

IUPAC Name

2-(4-benzylpiperazin-1-yl)-N'-{[2-hydroxy-3-(prop-2-en-1-yl)phenyl]methylidene}acetohydrazide

Traditional Name

2-(4-benzylpiperazin-1-yl)-N'-{[2-hydroxy-3-(prop-2-en-1-yl)phenyl]methylidene}acetohydrazide

CAS Registry Number

Not Available

SMILES

OC1=C(C=NNC(=O)CN2CCN(CC3=CC=CC=C3)CC2)C=CC=C1CC=C

InChI Identifier

InChI=1S/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,29H,1,7,12-15,17-18H2,(H,25,28)

InChI Key

YQNRVGJCPCNMKT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-piperazineacetamides. These are heterocyclic compounds containing a piperazine ring, which N-substituted with an acetamide group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

N-piperazineacetamides

Alternative Parents

Substituents

Alpha-amino acid or derivatives
N-piperazineacetamide
Benzylamine
Phenylmethylamine
Aralkylamine
N-alkylpiperazine
Phenoxide
Monocyclic benzene moiety
Benzenoid
Quaternary ammonium salt
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic zwitterion
Organic salt
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Amine
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)

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	2.72	ALOGPS
logP	3.2	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	8.58	ChemAxon
pKa (Strongest Basic)	7.17	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	68.17 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	117.92 m³·mol⁻¹	ChemAxon
Polarizability	44.16 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	193.848	30932474
DeepCCS	[M-H]-	191.49	30932474
DeepCCS	[M-2H]-	225.78	30932474
DeepCCS	[M+Na]+	201.104	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N'-[(6-Oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-2-[4-(phenylmethyl)-1-piperazinyl]acetohydrazide	OC1=C(C=NNC(=O)CN2CCN(CC3=CC=CC=C3)CC2)C=CC=C1CC=C	3442.6	Standard polar	33892256
N'-[(6-Oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-2-[4-(phenylmethyl)-1-piperazinyl]acetohydrazide	OC1=C(C=NNC(=O)CN2CCN(CC3=CC=CC=C3)CC2)C=CC=C1CC=C	2483.0	Standard non polar	33892256
N'-[(6-Oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-2-[4-(phenylmethyl)-1-piperazinyl]acetohydrazide	OC1=C(C=NNC(=O)CN2CCN(CC3=CC=CC=C3)CC2)C=CC=C1CC=C	3542.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N'-[(6-Oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-2-[4-(phenylmethyl)-1-piperazinyl]acetohydrazide,2TMS,isomer #1	C=CCC1=CC=CC(C=NN(C(=O)CN2CCN(CC3=CC=CC=C3)CC2)[Si](C)(C)C)=C1O[Si](C)(C)C	3358.3	Semi standard non polar	33892256
N'-[(6-Oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-2-[4-(phenylmethyl)-1-piperazinyl]acetohydrazide,2TMS,isomer #1	C=CCC1=CC=CC(C=NN(C(=O)CN2CCN(CC3=CC=CC=C3)CC2)[Si](C)(C)C)=C1O[Si](C)(C)C	2425.4	Standard non polar	33892256
N'-[(6-Oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-2-[4-(phenylmethyl)-1-piperazinyl]acetohydrazide,2TMS,isomer #1	C=CCC1=CC=CC(C=NN(C(=O)CN2CCN(CC3=CC=CC=C3)CC2)[Si](C)(C)C)=C1O[Si](C)(C)C	4315.6	Standard polar	33892256
N'-[(6-Oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-2-[4-(phenylmethyl)-1-piperazinyl]acetohydrazide,2TBDMS,isomer #1	C=CCC1=CC=CC(C=NN(C(=O)CN2CCN(CC3=CC=CC=C3)CC2)[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3698.2	Semi standard non polar	33892256
N'-[(6-Oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-2-[4-(phenylmethyl)-1-piperazinyl]acetohydrazide,2TBDMS,isomer #1	C=CCC1=CC=CC(C=NN(C(=O)CN2CCN(CC3=CC=CC=C3)CC2)[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2872.8	Standard non polar	33892256
N'-[(6-Oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-2-[4-(phenylmethyl)-1-piperazinyl]acetohydrazide,2TBDMS,isomer #1	C=CCC1=CC=CC(C=NN(C(=O)CN2CCN(CC3=CC=CC=C3)CC2)[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4366.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N'-[(6-Oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-2-[4-(phenylmethyl)-1-piperazinyl]acetohydrazide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6x-8894000000-e43e6686388111f74b18	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N'-[(6-Oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-2-[4-(phenylmethyl)-1-piperazinyl]acetohydrazide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N'-[(6-Oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-2-[4-(phenylmethyl)-1-piperazinyl]acetohydrazide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N'-[(6-Oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-2-[4-(phenylmethyl)-1-piperazinyl]acetohydrazide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N'-[(6-Oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-2-[4-(phenylmethyl)-1-piperazinyl]acetohydrazide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N'-[(6-Oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-2-[4-(phenylmethyl)-1-piperazinyl]acetohydrazide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	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

3730638

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1185541

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 N'-[(6-Oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-2-[4-(phenylmethyl)-1-piperazinyl]acetohydrazide (HMDB0256069)

MOL for HMDB0256069 (N'-[(6-Oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-2-[4-(phenylmethyl)-1-piperazinyl]acetohydrazide)

3D MOL for HMDB0256069 (N'-[(6-Oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-2-[4-(phenylmethyl)-1-piperazinyl]acetohydrazide)

3D SDF for HMDB0256069 (N'-[(6-Oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-2-[4-(phenylmethyl)-1-piperazinyl]acetohydrazide)

3D-SDF for HMDB0256069 (N'-[(6-Oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-2-[4-(phenylmethyl)-1-piperazinyl]acetohydrazide)

PDB for HMDB0256069 (N'-[(6-Oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-2-[4-(phenylmethyl)-1-piperazinyl]acetohydrazide)

3D PDB for HMDB0256069 (N'-[(6-Oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-2-[4-(phenylmethyl)-1-piperazinyl]acetohydrazide)

SMILES for HMDB0256069 (N'-[(6-Oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-2-[4-(phenylmethyl)-1-piperazinyl]acetohydrazide)

INCHI for HMDB0256069 (N'-[(6-Oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-2-[4-(phenylmethyl)-1-piperazinyl]acetohydrazide)

Structure for HMDB0256069 (N'-[(6-Oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-2-[4-(phenylmethyl)-1-piperazinyl]acetohydrazide)

3D Structure for HMDB0256069 (N'-[(6-Oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-2-[4-(phenylmethyl)-1-piperazinyl]acetohydrazide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra