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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:00:16 UTC
Update Date2020-02-26 21:39:09 UTC
HMDB IDHMDB0013865
Secondary Accession Numbers
  • HMDB13865
Metabolite Identification
Common NameCGP72383
DescriptionCGP72383 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 CGP72383.
Structure
Data?1582753149
SynonymsNot Available
Chemical FormulaC29H33N7O2
Average Molecular Weight511.63
Monoisotopic Molecular Weight511.269573331
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILESNot Available
InChI Identifier
InChI=1S/C29H33N7O2/c1-21-5-10-25(18-27(21)34-29-30-12-11-26(33-29)24-4-3-17-38-31-19-24)32-28(37)23-8-6-22(7-9-23)20-36-15-13-35(2)14-16-36/h3-12,18-19,31H,13-17,20H2,1-2H3,(H,32,37)(H,30,33,34)
InChI KeyNNACDCXPEQXEMT-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
  • Diaminotoluene
  • Benzoic acid or derivatives
  • Benzamide
  • Aniline or substituted anilines
  • Phenylmethylamine
  • Benzylamine
  • Benzoyl
  • Aralkylamine
  • N-alkylpiperazine
  • N-methylpiperazine
  • Toluene
  • Aminopyrimidine
  • Ortho-oxazepine
  • Pyrimidine
  • Piperazine
  • 1,4-diazinane
  • Heteroaromatic compound
  • Tertiary aliphatic amine
  • Tertiary amine
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Amino acid or derivatives
  • Oxacycle
  • Azacycle
  • N-organohydroxylamine
  • Organoheterocyclic compound
  • Secondary amine
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

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 PropertiesNot Available
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CGP72383CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC=C(C)C(NC3=NC=CC(=N3)C3=CNOCC=C3)=C2)CC16066.1Standard polar33892256
CGP72383CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC=C(C)C(NC3=NC=CC(=N3)C3=CNOCC=C3)=C2)CC14635.2Standard non polar33892256
CGP72383CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC=C(C)C(NC3=NC=CC(=N3)C3=CNOCC=C3)=C2)CC15213.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
CGP72383,1TMS,isomer #1CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C)C=C1NC1=NC=CC(C2=CNOCC=C2)=N14725.1Semi standard non polar33892256
CGP72383,1TMS,isomer #1CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C)C=C1NC1=NC=CC(C2=CNOCC=C2)=N13126.8Standard non polar33892256
CGP72383,1TMS,isomer #1CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C)C=C1NC1=NC=CC(C2=CNOCC=C2)=N17268.3Standard polar33892256
CGP72383,1TMS,isomer #2CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1N(C1=NC=CC(C2=CNOCC=C2)=N1)[Si](C)(C)C4730.0Semi standard non polar33892256
CGP72383,1TMS,isomer #2CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1N(C1=NC=CC(C2=CNOCC=C2)=N1)[Si](C)(C)C3511.8Standard non polar33892256
CGP72383,1TMS,isomer #2CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1N(C1=NC=CC(C2=CNOCC=C2)=N1)[Si](C)(C)C7252.7Standard polar33892256
CGP72383,1TMS,isomer #3CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1NC1=NC=CC(C2=CN([Si](C)(C)C)OCC=C2)=N14856.6Semi standard non polar33892256
CGP72383,1TMS,isomer #3CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1NC1=NC=CC(C2=CN([Si](C)(C)C)OCC=C2)=N13359.5Standard non polar33892256
CGP72383,1TMS,isomer #3CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1NC1=NC=CC(C2=CN([Si](C)(C)C)OCC=C2)=N16660.6Standard polar33892256
CGP72383,2TMS,isomer #1CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C)C=C1N(C1=NC=CC(C2=CNOCC=C2)=N1)[Si](C)(C)C4515.1Semi standard non polar33892256
CGP72383,2TMS,isomer #1CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C)C=C1N(C1=NC=CC(C2=CNOCC=C2)=N1)[Si](C)(C)C3344.5Standard non polar33892256
CGP72383,2TMS,isomer #1CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C)C=C1N(C1=NC=CC(C2=CNOCC=C2)=N1)[Si](C)(C)C7118.3Standard polar33892256
CGP72383,2TMS,isomer #2CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C)C=C1NC1=NC=CC(C2=CN([Si](C)(C)C)OCC=C2)=N14629.1Semi standard non polar33892256
CGP72383,2TMS,isomer #2CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C)C=C1NC1=NC=CC(C2=CN([Si](C)(C)C)OCC=C2)=N13050.5Standard non polar33892256
CGP72383,2TMS,isomer #2CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C)C=C1NC1=NC=CC(C2=CN([Si](C)(C)C)OCC=C2)=N16463.6Standard polar33892256
CGP72383,2TMS,isomer #3CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1N(C1=NC=CC(C2=CN([Si](C)(C)C)OCC=C2)=N1)[Si](C)(C)C4649.6Semi standard non polar33892256
CGP72383,2TMS,isomer #3CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1N(C1=NC=CC(C2=CN([Si](C)(C)C)OCC=C2)=N1)[Si](C)(C)C3312.9Standard non polar33892256
CGP72383,2TMS,isomer #3CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1N(C1=NC=CC(C2=CN([Si](C)(C)C)OCC=C2)=N1)[Si](C)(C)C6409.1Standard polar33892256
CGP72383,3TMS,isomer #1CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C)C=C1N(C1=NC=CC(C2=CN([Si](C)(C)C)OCC=C2)=N1)[Si](C)(C)C4437.4Semi standard non polar33892256
CGP72383,3TMS,isomer #1CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C)C=C1N(C1=NC=CC(C2=CN([Si](C)(C)C)OCC=C2)=N1)[Si](C)(C)C3235.2Standard non polar33892256
CGP72383,3TMS,isomer #1CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C)C=C1N(C1=NC=CC(C2=CN([Si](C)(C)C)OCC=C2)=N1)[Si](C)(C)C6172.1Standard polar33892256
CGP72383,1TBDMS,isomer #1CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C(C)(C)C)C=C1NC1=NC=CC(C2=CNOCC=C2)=N14892.2Semi standard non polar33892256
CGP72383,1TBDMS,isomer #1CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C(C)(C)C)C=C1NC1=NC=CC(C2=CNOCC=C2)=N13374.6Standard non polar33892256
CGP72383,1TBDMS,isomer #1CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C(C)(C)C)C=C1NC1=NC=CC(C2=CNOCC=C2)=N17372.7Standard polar33892256
CGP72383,1TBDMS,isomer #2CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1N(C1=NC=CC(C2=CNOCC=C2)=N1)[Si](C)(C)C(C)(C)C4904.2Semi standard non polar33892256
CGP72383,1TBDMS,isomer #2CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1N(C1=NC=CC(C2=CNOCC=C2)=N1)[Si](C)(C)C(C)(C)C3742.9Standard non polar33892256
CGP72383,1TBDMS,isomer #2CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1N(C1=NC=CC(C2=CNOCC=C2)=N1)[Si](C)(C)C(C)(C)C7344.1Standard polar33892256
CGP72383,1TBDMS,isomer #3CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1NC1=NC=CC(C2=CN([Si](C)(C)C(C)(C)C)OCC=C2)=N15006.6Semi standard non polar33892256
CGP72383,1TBDMS,isomer #3CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1NC1=NC=CC(C2=CN([Si](C)(C)C(C)(C)C)OCC=C2)=N13527.1Standard non polar33892256
CGP72383,1TBDMS,isomer #3CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1NC1=NC=CC(C2=CN([Si](C)(C)C(C)(C)C)OCC=C2)=N16804.2Standard polar33892256
CGP72383,2TBDMS,isomer #1CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C(C)(C)C)C=C1N(C1=NC=CC(C2=CNOCC=C2)=N1)[Si](C)(C)C(C)(C)C4854.2Semi standard non polar33892256
CGP72383,2TBDMS,isomer #1CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C(C)(C)C)C=C1N(C1=NC=CC(C2=CNOCC=C2)=N1)[Si](C)(C)C(C)(C)C3891.1Standard non polar33892256
CGP72383,2TBDMS,isomer #1CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C(C)(C)C)C=C1N(C1=NC=CC(C2=CNOCC=C2)=N1)[Si](C)(C)C(C)(C)C7234.6Standard polar33892256
CGP72383,2TBDMS,isomer #2CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C(C)(C)C)C=C1NC1=NC=CC(C2=CN([Si](C)(C)C(C)(C)C)OCC=C2)=N14925.6Semi standard non polar33892256
CGP72383,2TBDMS,isomer #2CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C(C)(C)C)C=C1NC1=NC=CC(C2=CN([Si](C)(C)C(C)(C)C)OCC=C2)=N13538.5Standard non polar33892256
CGP72383,2TBDMS,isomer #2CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C(C)(C)C)C=C1NC1=NC=CC(C2=CN([Si](C)(C)C(C)(C)C)OCC=C2)=N16610.5Standard polar33892256
CGP72383,2TBDMS,isomer #3CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1N(C1=NC=CC(C2=CN([Si](C)(C)C(C)(C)C)OCC=C2)=N1)[Si](C)(C)C(C)(C)C4978.7Semi standard non polar33892256
CGP72383,2TBDMS,isomer #3CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1N(C1=NC=CC(C2=CN([Si](C)(C)C(C)(C)C)OCC=C2)=N1)[Si](C)(C)C(C)(C)C3790.0Standard non polar33892256
CGP72383,2TBDMS,isomer #3CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1N(C1=NC=CC(C2=CN([Si](C)(C)C(C)(C)C)OCC=C2)=N1)[Si](C)(C)C(C)(C)C6527.3Standard polar33892256
CGP72383,3TBDMS,isomer #1CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C(C)(C)C)C=C1N(C1=NC=CC(C2=CN([Si](C)(C)C(C)(C)C)OCC=C2)=N1)[Si](C)(C)C(C)(C)C4875.2Semi standard non polar33892256
CGP72383,3TBDMS,isomer #1CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C(C)(C)C)C=C1N(C1=NC=CC(C2=CN([Si](C)(C)C(C)(C)C)OCC=C2)=N1)[Si](C)(C)C(C)(C)C3883.0Standard non polar33892256
CGP72383,3TBDMS,isomer #1CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C(C)(C)C)C=C1N(C1=NC=CC(C2=CN([Si](C)(C)C(C)(C)C)OCC=C2)=N1)[Si](C)(C)C(C)(C)C6276.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - CGP72383 EI-B (Non-derivatized)splash10-002f-9000000000-06fa1f552554eb929a542018-05-25HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - CGP72383 EI-B (Non-derivatized)splash10-0006-9000000000-8ea252b3301613570d5c2018-05-25HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - CGP72383 EI-B (Non-derivatized)splash10-0006-9000000000-4328d076a4cc5022d4a72018-05-25HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - CGP72383 EI-B (Non-derivatized)splash10-0udi-9000000000-7f105779e8c3a49c84302018-05-25HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - CGP72383 EI-B (Non-derivatized)splash10-0006-9000000000-5d0a15a022bf60e47d872018-05-25HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - CGP72383 EI-B (Non-derivatized)splash10-0006-9000000000-5d0a15a022bf60e47d872018-05-25HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - CGP72383 EI-B (Non-derivatized)splash10-0006-9000000000-c53118ac093be355768c2018-05-25HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - CGP72383 EI-B (Non-derivatized)splash10-0006-9000000000-d431e923e728d9836ccd2018-05-25HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - CGP72383 EI-B (Non-derivatized)splash10-0006-9000000000-73b2be810a8ebc21d07c2018-05-25HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - CGP72383 EI-B (Non-derivatized)splash10-0udi-9000000000-0fa72f2b44366c03bdf82018-05-25HMDB team, MONA, MassBankView Spectrum
MSMass Spectrum (Electron Ionization)splash10-002f-9000000000-c08de900a2a539c54e9d2018-05-25Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CGP72383 10V, Positive-QTOFsplash10-03di-0350890000-0e896e3f4eadfcf40ecd2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CGP72383 20V, Positive-QTOFsplash10-02t9-9881610000-8b20324ee4b98620434d2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CGP72383 40V, Positive-QTOFsplash10-014i-2943100000-e31309c56e605aa3bb9b2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CGP72383 10V, Negative-QTOFsplash10-01q9-1100950000-80fc34b915ac32fdd8132019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CGP72383 20V, Negative-QTOFsplash10-0gvk-4121910000-3490d57fde1d7437a67e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CGP72383 40V, Negative-QTOFsplash10-0005-9241200000-4c3be02b8a936cd6c30e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CGP72383 10V, Negative-QTOFsplash10-03di-0000090000-1a792c22feca0bae191e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CGP72383 20V, Negative-QTOFsplash10-03di-0213970000-869d7326f0e28b13f0af2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CGP72383 40V, Negative-QTOFsplash10-0kai-1310900000-bddb79a4a06770e367732021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CGP72383 10V, Positive-QTOFsplash10-03di-0000190000-8b6e2117d417642ef0662021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CGP72383 20V, Positive-QTOFsplash10-03di-0101910000-d14292bcbc2218d909422021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CGP72383 40V, Positive-QTOFsplash10-03k9-4633910000-86c3de4c9af5454d4d1b2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000759
KNApSAcK IDNot Available
Chemspider ID74849509
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7843
PDB IDNBU
ChEBI ID37808
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 ReferencesNot Available