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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 19:17:36 UTC
Update Date2021-09-26 23:14:47 UTC
HMDB IDHMDB0258098
Secondary Accession NumbersNone
Metabolite Identification
Common NameTert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylate
DescriptionTert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylate, also known as N-(4-(4-tert-butoxycarbonylpiperazin-1-yl)phenyl)-(2-chloro-5-nitrophenyl)carboxamide, 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 a small amount of articles have been published on Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]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
Thumb
Synonyms
ValueSource
Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylic acidGenerator
Tert-butyl 4-[4-(2-chloro-5-nitrobenzamido)phenyl]piperazine-1-carboxylic acidHMDB
N-(4-(4-Tert-butoxycarbonylpiperazin-1-yl)phenyl)-(2-chloro-5-nitrophenyl)carboxamideHMDB
Chemical FormulaC22H25ClN4O5
Average Molecular Weight460.92
Monoisotopic Molecular Weight460.1513476
IUPAC Nametert-butyl 4-[4-(2-chloro-5-nitrobenzamido)phenyl]piperazine-1-carboxylate
Traditional Nametert-butyl 4-[4-(2-chloro-5-nitrobenzamido)phenyl]piperazine-1-carboxylate
CAS Registry NumberNot 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 KeyZHFXMKLWVVBJRC-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentBenzanilides
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 FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9006100000-d6586b4c969aad0214f72021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID13166800
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16038217
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]