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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:17:36 UTC

Update Date

2021-09-26 23:14:47 UTC

HMDB ID

HMDB0258098

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylate

Description

tert-butyl 4-[4-(2-chloro-5-nitrobenzamido)phenyl]piperazine-1-carboxylate belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. Based on a literature review very few articles have been published on tert-butyl 4-[4-(2-chloro-5-nitrobenzamido)phenyl]piperazine-1-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylate 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


  Mrv1652309112121172D          

 32 34  0  0  0  0            999 V2000
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    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
    0.0000   -6.6000    0.0000 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -12.7875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1434  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -12.3750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 24 32  1  0  0  0  0
M  CHG  2  29   1  31  -1
M  END

HMDB0258098
     RDKit          3D
Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylate
 57 59  0  0  0  0  0  0  0  0999 V2000
   -6.2685    2.4848    0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5673    1.3650   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0483    1.9457   -1.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6257    0.4179    0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4092    0.5886   -0.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188   -0.0657    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1603    0.0542    1.6808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5867   -0.8108    0.1933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063   -0.9057   -1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853   -1.4038   -1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964   -1.1795   -0.0580 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173   -1.3227   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1319   -2.4767   -0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075   -2.5792   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3331   -1.5250   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133   -1.4260   -0.3864 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0257   -1.3318   -0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8661   -1.9802   -1.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7019   -0.3113    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9276    0.9535   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5456    1.9125    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7596    3.2012    0.1898 N   0  0  0  0  0  4  0  0  0  0  0  0
    7.4158    3.4574   -0.9796 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3501    4.1521    1.0007 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.9313    1.5660    1.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7034    0.2917    2.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0794   -0.6660    1.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7805   -2.2944    2.2443 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6652   -0.3329    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089   -0.2416    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781   -0.8184    1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584   -1.4985    1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5212    2.2409    1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1577    2.6915    0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7564    3.4137    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5356    2.8957   -1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1353    2.2069   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9521    1.2129   -2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5630    0.9505    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3517   -0.2270    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8720   -0.2706   -0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453   -1.6625   -1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1792    0.0247   -1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6681   -2.4767   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1718   -0.8740   -2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859   -3.3221   -0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297   -3.5189   -0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7323   -2.2800   -1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5940    1.1679   -1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4282    2.2842    2.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0127    0.0306    3.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980    0.4967    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7991    0.6765    0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702   -1.1107    2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990    0.2693    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6451   -2.5623    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111   -1.4776    2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 15 29  1  0
 29 30  2  0
 11 31  1  0
 31 32  1  0
 32  8  1  0
 30 12  1  0
 27 19  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 13 46  1  0
 14 47  1  0
 16 48  1  0
 20 49  1  0
 25 50  1  0
 26 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  0
 31 55  1  0
 32 56  1  0
 32 57  1  0
M  CHG  2  22   1  24  -1
M  END


  Mrv1652309112121172D          

 32 34  0  0  0  0            999 V2000
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    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
    0.0000   -6.6000    0.0000 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -12.7875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1434  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -12.3750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 24 32  1  0  0  0  0
M  CHG  2  29   1  31  -1
M  END
> <DATABASE_ID>
HMDB0258098

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)OC(=O)N1CCN(CC1)C1=CC=C(NC(=O)C2=C(Cl)C=CC(=C2)[N+]([O-])=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25ClN4O5/c1-22(2,3)32-21(29)26-12-10-25(11-13-26)16-6-4-15(5-7-16)24-20(28)18-14-17(27(30)31)8-9-19(18)23/h4-9,14H,10-13H2,1-3H3,(H,24,28)

> <INCHI_KEY>
ZHFXMKLWVVBJRC-UHFFFAOYSA-N

> <FORMULA>
C22H25ClN4O5

> <MOLECULAR_WEIGHT>
460.92

> <EXACT_MASS>
460.1513476

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.23158037007958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butyl 4-[4-(2-chloro-5-nitrobenzamido)phenyl]piperazine-1-carboxylate

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
4.464468046333334

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.75894319033127

> <JCHEM_PKA_STRONGEST_BASIC>
3.001980834165387

> <JCHEM_POLAR_SURFACE_AREA>
105.02000000000001

> <JCHEM_REFRACTIVITY>
122.89589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl 4-[4-(2-chloro-5-nitrobenzamido)phenyl]piperazine-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258098
     RDKit          3D
Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylate
 57 59  0  0  0  0  0  0  0  0999 V2000
   -6.2685    2.4848    0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5673    1.3650   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0483    1.9457   -1.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6257    0.4179    0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4092    0.5886   -0.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188   -0.0657    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1603    0.0542    1.6808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5867   -0.8108    0.1933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063   -0.9057   -1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853   -1.4038   -1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964   -1.1795   -0.0580 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173   -1.3227   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1319   -2.4767   -0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075   -2.5792   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3331   -1.5250   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133   -1.4260   -0.3864 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0257   -1.3318   -0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8661   -1.9802   -1.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7019   -0.3113    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9276    0.9535   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5456    1.9125    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7596    3.2012    0.1898 N   0  0  0  0  0  4  0  0  0  0  0  0
    7.4158    3.4574   -0.9796 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3501    4.1521    1.0007 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.9313    1.5660    1.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7034    0.2917    2.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0794   -0.6660    1.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7805   -2.2944    2.2443 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6652   -0.3329    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089   -0.2416    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781   -0.8184    1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584   -1.4985    1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5212    2.2409    1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1577    2.6915    0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7564    3.4137    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5356    2.8957   -1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1353    2.2069   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9521    1.2129   -2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5630    0.9505    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3517   -0.2270    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8720   -0.2706   -0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453   -1.6625   -1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1792    0.0247   -1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6681   -2.4767   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1718   -0.8740   -2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859   -3.3221   -0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297   -3.5189   -0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7323   -2.2800   -1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5940    1.1679   -1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4282    2.2842    2.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0127    0.0306    3.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980    0.4967    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7991    0.6765    0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702   -1.1107    2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990    0.2693    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6451   -2.5623    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111   -1.4776    2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 15 29  1  0
 29 30  2  0
 11 31  1  0
 31 32  1  0
 32  8  1  0
 30 12  1  0
 27 19  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 13 46  1  0
 14 47  1  0
 16 48  1  0
 20 49  1  0
 25 50  1  0
 26 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  0
 31 55  1  0
 32 56  1  0
 32 57  1  0
M  CHG  2  22   1  24  -1
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      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.874  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.206  -5.390   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       0.000  -9.240   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.000 -12.320   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       0.000 -18.480   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667 -18.480   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.000 -21.560   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.000 -23.100   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -4.001 -23.870   0.000  0.00  0.00           N+1
HETATM   30  O   UNK     0      -4.001 -25.410   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -5.335 -23.100   0.000  0.00  0.00           O-1
HETATM   32 Cl   UNK     0       1.334 -20.790   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   24                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0258098
HETATM    1  C1  UNL     1      -6.269   2.485   0.703  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.567   1.365  -0.235  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.048   1.946  -1.557  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.626   0.418   0.230  1.00  0.00           C  
HETATM    5  O1  UNL     1      -5.409   0.589  -0.514  1.00  0.00           O  
HETATM    6  C5  UNL     1      -4.719  -0.066   0.512  1.00  0.00           C  
HETATM    7  O2  UNL     1      -5.160   0.054   1.681  1.00  0.00           O  
HETATM    8  N1  UNL     1      -3.587  -0.811   0.193  1.00  0.00           N  
HETATM    9  C6  UNL     1      -3.106  -0.906  -1.144  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.685  -1.404  -1.218  1.00  0.00           C  
HETATM   11  N2  UNL     1      -0.896  -1.179  -0.058  1.00  0.00           N  
HETATM   12  C8  UNL     1       0.517  -1.323  -0.125  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.132  -2.477  -0.532  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.507  -2.579  -0.625  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.333  -1.525  -0.312  1.00  0.00           C  
HETATM   16  N3  UNL     1       4.713  -1.426  -0.386  1.00  0.00           N  
HETATM   17  C12 UNL     1       6.026  -1.332  -0.457  1.00  0.00           C  
HETATM   18  O3  UNL     1       6.866  -1.980  -1.156  1.00  0.00           O  
HETATM   19  C13 UNL     1       6.702  -0.311   0.404  1.00  0.00           C  
HETATM   20  C14 UNL     1       6.928   0.953  -0.068  1.00  0.00           C  
HETATM   21  C15 UNL     1       7.546   1.912   0.712  1.00  0.00           C  
HETATM   22  N4  UNL     1       7.760   3.201   0.190  1.00  0.00           N1+
HETATM   23  O4  UNL     1       7.416   3.457  -0.980  1.00  0.00           O  
HETATM   24  O5  UNL     1       8.350   4.152   1.001  1.00  0.00           O1-
HETATM   25  C16 UNL     1       7.931   1.566   1.981  1.00  0.00           C  
HETATM   26  C17 UNL     1       7.703   0.292   2.455  1.00  0.00           C  
HETATM   27  C18 UNL     1       7.079  -0.666   1.658  1.00  0.00           C  
HETATM   28 CL1  UNL     1       6.781  -2.294   2.244  1.00  0.00          CL  
HETATM   29  C19 UNL     1       2.665  -0.333   0.111  1.00  0.00           C  
HETATM   30  C20 UNL     1       1.309  -0.242   0.199  1.00  0.00           C  
HETATM   31  C21 UNL     1      -1.478  -0.818   1.210  1.00  0.00           C  
HETATM   32  C22 UNL     1      -2.858  -1.499   1.237  1.00  0.00           C  
HETATM   33  H1  UNL     1      -6.521   2.241   1.754  1.00  0.00           H  
HETATM   34  H2  UNL     1      -5.158   2.692   0.608  1.00  0.00           H  
HETATM   35  H3  UNL     1      -6.756   3.414   0.415  1.00  0.00           H  
HETATM   36  H4  UNL     1      -6.536   2.896  -1.759  1.00  0.00           H  
HETATM   37  H5  UNL     1      -8.135   2.207  -1.419  1.00  0.00           H  
HETATM   38  H6  UNL     1      -6.952   1.213  -2.395  1.00  0.00           H  
HETATM   39  H7  UNL     1      -8.563   0.951   0.557  1.00  0.00           H  
HETATM   40  H8  UNL     1      -7.352  -0.227   1.074  1.00  0.00           H  
HETATM   41  H9  UNL     1      -7.872  -0.271  -0.620  1.00  0.00           H  
HETATM   42  H10 UNL     1      -3.745  -1.662  -1.680  1.00  0.00           H  
HETATM   43  H11 UNL     1      -3.179   0.025  -1.720  1.00  0.00           H  
HETATM   44  H12 UNL     1      -1.668  -2.477  -1.533  1.00  0.00           H  
HETATM   45  H13 UNL     1      -1.172  -0.874  -2.069  1.00  0.00           H  
HETATM   46  H14 UNL     1       0.486  -3.322  -0.791  1.00  0.00           H  
HETATM   47  H15 UNL     1       2.930  -3.519  -0.943  1.00  0.00           H  
HETATM   48  H16 UNL     1       4.732  -2.280  -1.474  1.00  0.00           H  
HETATM   49  H17 UNL     1       6.594   1.168  -1.092  1.00  0.00           H  
HETATM   50  H18 UNL     1       8.428   2.284   2.655  1.00  0.00           H  
HETATM   51  H19 UNL     1       8.013   0.031   3.453  1.00  0.00           H  
HETATM   52  H20 UNL     1       3.298   0.497   0.359  1.00  0.00           H  
HETATM   53  H21 UNL     1       0.799   0.676   0.522  1.00  0.00           H  
HETATM   54  H22 UNL     1      -0.870  -1.111   2.083  1.00  0.00           H  
HETATM   55  H23 UNL     1      -1.699   0.269   1.175  1.00  0.00           H  
HETATM   56  H24 UNL     1      -2.645  -2.562   0.961  1.00  0.00           H  
HETATM   57  H25 UNL     1      -3.311  -1.478   2.222  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4    5
CONECT    3   36   37   38
CONECT    4   39   40   41
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   32
CONECT    9   10   42   43
CONECT   10   11   44   45
CONECT   11   12   31
CONECT   12   13   13   30
CONECT   13   14   46
CONECT   14   15   15   47
CONECT   15   16   29
CONECT   16   17   48
CONECT   17   18   18   19
CONECT   19   20   20   27
CONECT   20   21   49
CONECT   21   22   25   25
CONECT   22   23   23   24
CONECT   25   26   50
CONECT   26   27   27   51
CONECT   27   28
CONECT   29   30   30   52
CONECT   30   53
CONECT   31   32   54   55
CONECT   32   56   57
END

HMDB0258098
     RDKit          3D
Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylate
 57 59  0  0  0  0  0  0  0  0999 V2000
   -6.2685    2.4848    0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5673    1.3650   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0483    1.9457   -1.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6257    0.4179    0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4092    0.5886   -0.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188   -0.0657    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1603    0.0542    1.6808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5867   -0.8108    0.1933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063   -0.9057   -1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853   -1.4038   -1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964   -1.1795   -0.0580 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173   -1.3227   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1319   -2.4767   -0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075   -2.5792   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3331   -1.5250   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133   -1.4260   -0.3864 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0257   -1.3318   -0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8661   -1.9802   -1.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7019   -0.3113    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9276    0.9535   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5456    1.9125    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7596    3.2012    0.1898 N   0  0  0  0  0  4  0  0  0  0  0  0
    7.4158    3.4574   -0.9796 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3501    4.1521    1.0007 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.9313    1.5660    1.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7034    0.2917    2.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0794   -0.6660    1.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7805   -2.2944    2.2443 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6652   -0.3329    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089   -0.2416    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781   -0.8184    1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584   -1.4985    1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5212    2.2409    1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1577    2.6915    0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7564    3.4137    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5356    2.8957   -1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1353    2.2069   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9521    1.2129   -2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5630    0.9505    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3517   -0.2270    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8720   -0.2706   -0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453   -1.6625   -1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1792    0.0247   -1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6681   -2.4767   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1718   -0.8740   -2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859   -3.3221   -0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297   -3.5189   -0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7323   -2.2800   -1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5940    1.1679   -1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4282    2.2842    2.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0127    0.0306    3.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980    0.4967    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7991    0.6765    0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702   -1.1107    2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990    0.2693    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6451   -2.5623    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111   -1.4776    2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 15 29  1  0
 29 30  2  0
 11 31  1  0
 31 32  1  0
 32  8  1  0
 30 12  1  0
 27 19  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 13 46  1  0
 14 47  1  0
 16 48  1  0
 20 49  1  0
 25 50  1  0
 26 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  0
 31 55  1  0
 32 56  1  0
 32 57  1  0
M  CHG  2  22   1  24  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Tert-butyl 4-[4-(2-chloro-5-nitrobenzamido)phenyl]piperazine-1-carboxylic acid	Generator
Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylic acid	Generator
N-(4-(4-Tert-butoxycarbonylpiperazin-1-yl)phenyl)-(2-chloro-5-nitrophenyl)carboxamide	MeSH

Chemical Formula

C₂₂H₂₅ClN₄O₅

Average Molecular Weight

460.92

Monoisotopic Molecular Weight

460.1513476

IUPAC Name

tert-butyl 4-[4-(2-chloro-5-nitrobenzamido)phenyl]piperazine-1-carboxylate

Traditional Name

tert-butyl 4-[4-(2-chloro-5-nitrobenzamido)phenyl]piperazine-1-carboxylate

CAS Registry Number

Not Available

SMILES

CC(C)(C)OC(=O)N1CCN(CC1)C1=CC=C(NC(=O)C2=C(Cl)C=CC(=C2)[N+]([O-])=O)C=C1

InChI Identifier

InChI=1S/C22H25ClN4O5/c1-22(2,3)32-21(29)26-12-10-25(11-13-26)16-6-4-15(5-7-16)24-20(28)18-14-17(27(30)31)8-9-19(18)23/h4-9,14H,10-13H2,1-3H3,(H,24,28)

InChI Key

ZHFXMKLWVVBJRC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Benzanilides

Alternative Parents

Substituents

Benzanilide
N-arylpiperazine
Phenylpiperazine
2-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
Piperazine-1-carboxylic acid
Benzamide
Nitrobenzene
Benzoic acid or derivatives
Dialkylarylamine
Nitroaromatic compound
Aniline or substituted anilines
Tertiary aliphatic/aromatic amine
Benzoyl
Halobenzene
Chlorobenzene
1,4-diazinane
Aryl halide
Aryl chloride
Piperazine
Vinylogous halide
Carbamic acid ester
Amino acid or derivatives
Secondary carboxylic acid amide
Tertiary amine
Carboxamide group
Organic nitro compound
C-nitro compound
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Organic oxoazanium
Carboxylic acid derivative
Organoheterocyclic compound
Organic zwitterion
Amine
Organic salt
Organohalogen compound
Organochloride
Carbonyl group
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	4.57	ALOGPS
logP	4.46	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	105.02 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	122.9 m³·mol⁻¹	ChemAxon
Polarizability	46.23 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]+	204.963	30932474
DeepCCS	[M-H]-	202.568	30932474
DeepCCS	[M-2H]-	235.451	30932474
DeepCCS	[M+Na]+	210.876	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylate	CC(C)(C)OC(=O)N1CCN(CC1)C1=CC=C(NC(=O)C2=C(Cl)C=CC(=C2)[N+]([O-])=O)C=C1	4685.9	Standard polar	33892256
Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylate	CC(C)(C)OC(=O)N1CCN(CC1)C1=CC=C(NC(=O)C2=C(Cl)C=CC(=C2)[N+]([O-])=O)C=C1	3439.6	Standard non polar	33892256
Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylate	CC(C)(C)OC(=O)N1CCN(CC1)C1=CC=C(NC(=O)C2=C(Cl)C=CC(=C2)[N+]([O-])=O)C=C1	4134.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylate,1TMS,isomer #1	CC(C)(C)OC(=O)N1CCN(C2=CC=C(N(C(=O)C3=CC([N+](=O)[O-])=CC=C3Cl)[Si](C)(C)C)C=C2)CC1	3919.4	Semi standard non polar	33892256
Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylate,1TMS,isomer #1	CC(C)(C)OC(=O)N1CCN(C2=CC=C(N(C(=O)C3=CC([N+](=O)[O-])=CC=C3Cl)[Si](C)(C)C)C=C2)CC1	3508.0	Standard non polar	33892256
Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylate,1TMS,isomer #1	CC(C)(C)OC(=O)N1CCN(C2=CC=C(N(C(=O)C3=CC([N+](=O)[O-])=CC=C3Cl)[Si](C)(C)C)C=C2)CC1	4428.7	Standard polar	33892256
Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylate,1TBDMS,isomer #1	CC(C)(C)OC(=O)N1CCN(C2=CC=C(N(C(=O)C3=CC([N+](=O)[O-])=CC=C3Cl)[Si](C)(C)C(C)(C)C)C=C2)CC1	4182.9	Semi standard non polar	33892256
Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylate,1TBDMS,isomer #1	CC(C)(C)OC(=O)N1CCN(C2=CC=C(N(C(=O)C3=CC([N+](=O)[O-])=CC=C3Cl)[Si](C)(C)C(C)(C)C)C=C2)CC1	3697.3	Standard non polar	33892256
Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylate,1TBDMS,isomer #1	CC(C)(C)OC(=O)N1CCN(C2=CC=C(N(C(=O)C3=CC([N+](=O)[O-])=CC=C3Cl)[Si](C)(C)C(C)(C)C)C=C2)CC1	4441.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9006100000-d6586b4c969aad0214f7	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

13166800

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16038217

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 Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylate (HMDB0258098)

MOL for HMDB0258098 (Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylate)

3D MOL for HMDB0258098 (Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylate)

3D SDF for HMDB0258098 (Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylate)

3D-SDF for HMDB0258098 (Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylate)

PDB for HMDB0258098 (Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylate)

3D PDB for HMDB0258098 (Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylate)

SMILES for HMDB0258098 (Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylate)

INCHI for HMDB0258098 (Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylate)

Structure for HMDB0258098 (Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylate)

3D Structure for HMDB0258098 (Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra