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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:01:08 UTC

Update Date

2021-09-26 23:01:15 UTC

HMDB ID

HMDB0250045

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone

Description

1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone, also known as 1-((3,4-dichlorophenyl)acetyl)-4-acetyl-2-(1-pyrrolidinylmethyl)piperazine or methyl 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-1-piperazinecarboxylate fumarate, belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids. Based on a literature review very few articles have been published on 1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(4-acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone 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


  Mrv1652309112109012D          

 26 28  0  0  0  0            999 V2000
    1.3222   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -1.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -2.5366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    2.4134    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    3.2384    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
M  END

HMDB0250045
     RDKit          3D
1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-e...
 51 53  0  0  0  0  0  0  0  0999 V2000
   -3.7087    4.1240   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2365    2.9808    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675    2.5846    1.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9747    2.3592    0.0776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738    2.8382   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599    2.5204   -0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5655    1.2466   -0.1063 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    0.7844    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8868    1.4676   -0.3743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -0.5122    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284   -0.7529    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4501   -0.3185    1.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8037   -0.5745    1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793   -1.2599    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1211   -1.5619    0.6231 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5608   -1.6898   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2622   -2.5655   -1.7221 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2055   -1.4405   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059    0.4270    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280   -0.4432   -0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147   -1.2730   -0.2774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104   -2.2779    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6475   -3.4643    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500   -2.9544   -0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611   -1.9964   -1.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430    1.2419    0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884    4.2363   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7916    4.0099   -0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838    5.0395    0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552    3.9695   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921    2.5751   -1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060    3.3307   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8613    2.4884   -1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486   -1.3357    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104   -0.5287    1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0199    0.2225    2.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4076   -0.2095    2.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122   -1.8156   -1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1078   -0.2414    1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625    0.2403   -1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476   -1.0315   -1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420   -2.5853    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142   -1.8932    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1072   -3.7952    1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1237   -4.3235   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432   -3.7591   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4091   -2.3484   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725   -1.3352   -1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676   -2.6407   -1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3974    1.6549    1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5358    0.5862    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 19 26  1  0
 26  4  1  0
 18 11  1  0
 25 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
M  END


  Mrv1652309112109012D          

 26 28  0  0  0  0            999 V2000
    1.3222   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -1.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -2.5366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    2.4134    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    3.2384    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250045

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)N1CCN(C(CN2CCCC2)C1)C(=O)CC1=CC(Cl)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H25Cl2N3O2/c1-14(25)23-8-9-24(16(13-23)12-22-6-2-3-7-22)19(26)11-15-4-5-17(20)18(21)10-15/h4-5,10,16H,2-3,6-9,11-13H2,1H3

> <INCHI_KEY>
IMYIXKWHJNYXNZ-UHFFFAOYSA-N

> <FORMULA>
C19H25Cl2N3O2

> <MOLECULAR_WEIGHT>
398.33

> <EXACT_MASS>
397.1323825

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.585429515230466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{4-acetyl-2-[(pyrrolidin-1-yl)methyl]piperazin-1-yl}-2-(3,4-dichlorophenyl)ethan-1-one

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.017715951333334

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.441300899678234

> <JCHEM_POLAR_SURFACE_AREA>
43.86000000000001

> <JCHEM_REFRACTIVITY>
104.1424

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4-acetyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250045
     RDKit          3D
1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-e...
 51 53  0  0  0  0  0  0  0  0999 V2000
   -3.7087    4.1240   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2365    2.9808    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675    2.5846    1.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9747    2.3592    0.0776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738    2.8382   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599    2.5204   -0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5655    1.2466   -0.1063 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    0.7844    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8868    1.4676   -0.3743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -0.5122    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284   -0.7529    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4501   -0.3185    1.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8037   -0.5745    1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793   -1.2599    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1211   -1.5619    0.6231 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5608   -1.6898   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2622   -2.5655   -1.7221 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2055   -1.4405   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059    0.4270    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280   -0.4432   -0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147   -1.2730   -0.2774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104   -2.2779    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6475   -3.4643    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500   -2.9544   -0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611   -1.9964   -1.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430    1.2419    0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884    4.2363   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7916    4.0099   -0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838    5.0395    0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552    3.9695   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921    2.5751   -1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060    3.3307   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8613    2.4884   -1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486   -1.3357    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104   -0.5287    1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0199    0.2225    2.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4076   -0.2095    2.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122   -1.8156   -1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1078   -0.2414    1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625    0.2403   -1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476   -1.0315   -1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420   -2.5853    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142   -1.8932    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1072   -3.7952    1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1237   -4.3235   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432   -3.7591   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4091   -2.3484   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725   -1.3352   -1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676   -2.6407   -1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3974    1.6549    1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5358    0.5862    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 19 26  1  0
 26  4  1  0
 18 11  1  0
 25 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  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       2.468  -4.735   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.468  -3.195   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.134  -2.425   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       3.802  -2.425   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       3.802  -0.885   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.136  -0.115   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       6.469  -0.885   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       6.469  -2.425   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.136  -3.195   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.803  -3.195   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       7.803  -4.735   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       9.049  -5.640   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.573  -7.105   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.033  -7.105   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.557  -5.640   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.803  -0.115   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.137  -0.885   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.803   1.425   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.137   2.195   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.137   3.735   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.470   4.505   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.804   3.735   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.804   2.195   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.470   1.425   0.000  0.00  0.00           C+0
HETATM   25 Cl   UNK     0      13.138   4.505   0.000  0.00  0.00          Cl+0
HETATM   26 Cl   UNK     0      10.470   6.045   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   11                                                       
CONECT   16    7   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   22                                                            
CONECT   26   21                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0250045
HETATM    1  C1  UNL     1      -3.709   4.124  -0.582  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.237   2.981   0.240  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.068   2.585   1.128  1.00  0.00           O  
HETATM    4  N1  UNL     1      -1.975   2.359   0.078  1.00  0.00           N  
HETATM    5  C3  UNL     1      -1.074   2.838  -0.930  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.360   2.520  -0.732  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.566   1.247  -0.106  1.00  0.00           N  
HETATM    8  C5  UNL     1       1.907   0.784   0.042  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.887   1.468  -0.374  1.00  0.00           O  
HETATM   10  C6  UNL     1       2.167  -0.512   0.692  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.628  -0.753   0.701  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.450  -0.318   1.721  1.00  0.00           C  
HETATM   13  C9  UNL     1       5.804  -0.574   1.675  1.00  0.00           C  
HETATM   14  C10 UNL     1       6.379  -1.260   0.632  1.00  0.00           C  
HETATM   15 CL1  UNL     1       8.121  -1.562   0.623  1.00  0.00          CL  
HETATM   16  C11 UNL     1       5.561  -1.690  -0.379  1.00  0.00           C  
HETATM   17 CL2  UNL     1       6.262  -2.565  -1.722  1.00  0.00          CL  
HETATM   18  C12 UNL     1       4.206  -1.441  -0.345  1.00  0.00           C  
HETATM   19  C13 UNL     1      -0.506   0.427   0.370  1.00  0.00           C  
HETATM   20  C14 UNL     1      -1.028  -0.443  -0.765  1.00  0.00           C  
HETATM   21  N3  UNL     1      -2.115  -1.273  -0.277  1.00  0.00           N  
HETATM   22  C15 UNL     1      -1.710  -2.278   0.657  1.00  0.00           C  
HETATM   23  C16 UNL     1      -2.648  -3.464   0.467  1.00  0.00           C  
HETATM   24  C17 UNL     1      -3.650  -2.954  -0.547  1.00  0.00           C  
HETATM   25  C18 UNL     1      -2.761  -1.996  -1.353  1.00  0.00           C  
HETATM   26  C19 UNL     1      -1.643   1.242   0.952  1.00  0.00           C  
HETATM   27  H1  UNL     1      -3.088   4.236  -1.478  1.00  0.00           H  
HETATM   28  H2  UNL     1      -4.792   4.010  -0.815  1.00  0.00           H  
HETATM   29  H3  UNL     1      -3.584   5.039   0.062  1.00  0.00           H  
HETATM   30  H4  UNL     1      -1.155   3.970  -0.903  1.00  0.00           H  
HETATM   31  H5  UNL     1      -1.392   2.575  -1.977  1.00  0.00           H  
HETATM   32  H6  UNL     1       0.906   3.331  -0.187  1.00  0.00           H  
HETATM   33  H7  UNL     1       0.861   2.488  -1.746  1.00  0.00           H  
HETATM   34  H8  UNL     1       1.649  -1.336   0.179  1.00  0.00           H  
HETATM   35  H9  UNL     1       1.810  -0.529   1.747  1.00  0.00           H  
HETATM   36  H10 UNL     1       4.020   0.222   2.551  1.00  0.00           H  
HETATM   37  H11 UNL     1       6.408  -0.209   2.505  1.00  0.00           H  
HETATM   38  H12 UNL     1       3.612  -1.816  -1.190  1.00  0.00           H  
HETATM   39  H13 UNL     1      -0.108  -0.241   1.176  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.462   0.240  -1.522  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.248  -1.031  -1.238  1.00  0.00           H  
HETATM   42  H16 UNL     1      -0.642  -2.585   0.531  1.00  0.00           H  
HETATM   43  H17 UNL     1      -1.914  -1.893   1.681  1.00  0.00           H  
HETATM   44  H18 UNL     1      -3.107  -3.795   1.401  1.00  0.00           H  
HETATM   45  H19 UNL     1      -2.124  -4.324  -0.026  1.00  0.00           H  
HETATM   46  H20 UNL     1      -4.043  -3.759  -1.195  1.00  0.00           H  
HETATM   47  H21 UNL     1      -4.409  -2.348  -0.055  1.00  0.00           H  
HETATM   48  H22 UNL     1      -3.373  -1.335  -1.997  1.00  0.00           H  
HETATM   49  H23 UNL     1      -2.068  -2.641  -1.918  1.00  0.00           H  
HETATM   50  H24 UNL     1      -1.397   1.655   1.939  1.00  0.00           H  
HETATM   51  H25 UNL     1      -2.536   0.586   0.986  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3    4
CONECT    4    5   26
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   19
CONECT    8    9    9   10
CONECT   10   11   34   35
CONECT   11   12   12   18
CONECT   12   13   36
CONECT   13   14   14   37
CONECT   14   15   16
CONECT   16   17   18   18
CONECT   18   38
CONECT   19   20   26   39
CONECT   20   21   40   41
CONECT   21   22   25
CONECT   22   23   42   43
CONECT   23   24   44   45
CONECT   24   25   46   47
CONECT   25   48   49
CONECT   26   50   51
END

HMDB0250045
     RDKit          3D
1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-e...
 51 53  0  0  0  0  0  0  0  0999 V2000
   -3.7087    4.1240   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2365    2.9808    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675    2.5846    1.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9747    2.3592    0.0776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738    2.8382   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599    2.5204   -0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5655    1.2466   -0.1063 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    0.7844    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8868    1.4676   -0.3743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -0.5122    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284   -0.7529    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4501   -0.3185    1.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8037   -0.5745    1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793   -1.2599    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1211   -1.5619    0.6231 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5608   -1.6898   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2622   -2.5655   -1.7221 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2055   -1.4405   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059    0.4270    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280   -0.4432   -0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147   -1.2730   -0.2774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104   -2.2779    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6475   -3.4643    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500   -2.9544   -0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611   -1.9964   -1.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430    1.2419    0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884    4.2363   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7916    4.0099   -0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838    5.0395    0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552    3.9695   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921    2.5751   -1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060    3.3307   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8613    2.4884   -1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486   -1.3357    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104   -0.5287    1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0199    0.2225    2.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4076   -0.2095    2.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122   -1.8156   -1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1078   -0.2414    1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625    0.2403   -1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476   -1.0315   -1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420   -2.5853    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142   -1.8932    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1072   -3.7952    1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1237   -4.3235   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432   -3.7591   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4091   -2.3484   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725   -1.3352   -1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676   -2.6407   -1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3974    1.6549    1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5358    0.5862    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
GR 89696, (R)-Isomer, (e)-2-butenedioate (1:1)	MeSH
1-((3,4-Dichlorophenyl)acetyl)-4-acetyl-2-(1-pyrrolidinylmethyl)piperazine	MeSH
Methyl 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-1-piperazinecarboxylate fumarate	MeSH

Chemical Formula

C₁₉H₂₅Cl₂N₃O₂

Average Molecular Weight

398.33

Monoisotopic Molecular Weight

397.1323825

IUPAC Name

1-{4-acetyl-2-[(pyrrolidin-1-yl)methyl]piperazin-1-yl}-2-(3,4-dichlorophenyl)ethan-1-one

Traditional Name

1-[4-acetyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone

CAS Registry Number

Not Available

SMILES

CC(=O)N1CCN(C(CN2CCCC2)C1)C(=O)CC1=CC(Cl)=C(Cl)C=C1

InChI Identifier

InChI=1S/C19H25Cl2N3O2/c1-14(25)23-8-9-24(16(13-23)12-22-6-2-3-7-22)19(26)11-15-4-5-17(20)18(21)10-15/h4-5,10,16H,2-3,6-9,11-13H2,1H3

InChI Key

IMYIXKWHJNYXNZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylacetamides

Direct Parent

Phenylacetamides

Alternative Parents

Substituents

Phenylacetamide
1,2-dichlorobenzene
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
1,4-diazinane
N-alkylpyrrolidine
Piperazine
Acetamide
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid or derivatives
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organohalogen compound
Organochloride
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	2.85	ALOGPS
logP	2.02	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Basic)	8.44	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.86 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	104.14 m³·mol⁻¹	ChemAxon
Polarizability	41.59 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	185.999	30932474
DeepCCS	[M-H]-	183.641	30932474
DeepCCS	[M-2H]-	217.654	30932474
DeepCCS	[M+Na]+	193.006	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone	CC(=O)N1CCN(C(CN2CCCC2)C1)C(=O)CC1=CC(Cl)=C(Cl)C=C1	4052.3	Standard polar	33892256
1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone	CC(=O)N1CCN(C(CN2CCCC2)C1)C(=O)CC1=CC(Cl)=C(Cl)C=C1	3086.0	Standard non polar	33892256
1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone	CC(=O)N1CCN(C(CN2CCCC2)C1)C(=O)CC1=CC(Cl)=C(Cl)C=C1	3362.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bu0-5911000000-6c487b4ac60cd4a411a9	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone 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-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone 10V, Negative-QTOF	splash10-0002-0019000000-f59188c5e7364caca7e6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone 20V, Negative-QTOF	splash10-0f8a-0198000000-c1c7164ed7d258cb31d5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone 40V, Negative-QTOF	splash10-0a59-9583000000-b2df445bc839e7fe6a88	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone 10V, Positive-QTOF	splash10-0002-0009000000-0c94df9f917757c24e68	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone 20V, Positive-QTOF	splash10-01ot-2349000000-6462c5870a9ca9f9b7a3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone 40V, Positive-QTOF	splash10-06rf-4945000000-2194dd98a4597c049416	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

14609090

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15645956

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-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone (HMDB0250045)

MOL for HMDB0250045 (1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone)

3D MOL for HMDB0250045 (1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone)

3D SDF for HMDB0250045 (1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone)

3D-SDF for HMDB0250045 (1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone)

PDB for HMDB0250045 (1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone)

3D PDB for HMDB0250045 (1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone)

SMILES for HMDB0250045 (1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone)

INCHI for HMDB0250045 (1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone)

Structure for HMDB0250045 (1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone)

3D Structure for HMDB0250045 (1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra