Carbamic acid, N-[5-chloro-3-[[4-(diethylamino)-2-methylphenyl]imino]-4-methyl-6-oxo-1,4-cyclohexadien-1-yl]-, ethyl ester (CHEM009734)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:10:19 UTC
Update Date2016-11-09 01:14:03 UTC
Accession NumberCHEM009734
Identification
Common NameCarbamic acid, N-[5-chloro-3-[[4-(diethylamino)-2-methylphenyl]imino]-4-methyl-6-oxo-1,4-cyclohexadien-1-yl]-, ethyl ester
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Carbamate, (5-chloro-3-((4-(diethylamino)-2-methylphenyl)imino)-4-methyl-6-oxo-1,4-cyclohexadien-1-yl)-, ethyl esterGenerator
Chemical FormulaC22H28ClN3O3
Average Molecular Mass417.930 g/mol
Monoisotopic Mass417.182 g/mol
CAS Registry Number125630-94-6
IUPAC NameN-[(3S)-5-chloro-3-({[4-(diethylamino)-2-methylphenyl]imino}methyl)-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]ethoxycarboximidic acid
Traditional NameN-[(3S)-5-chloro-3-({[4-(diethylamino)-2-methylphenyl]imino}methyl)-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]ethoxycarboximidic acid
SMILES[H][C@]1(C=NC2=CC=C(C=C2C)N(CC)CC)C=C(N=C(O)OCC)C(=O)C(Cl)=C1C
InChI IdentifierInChI=1S/C22H28ClN3O3/c1-6-26(7-2)17-9-10-18(14(4)11-17)24-13-16-12-19(25-22(28)29-8-3)21(27)20(23)15(16)5/h9-13,16H,6-8H2,1-5H3,(H,25,28)/t16-/m1/s1
InChI KeyPXALOSRQFNJYSK-MRXNPFEDSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as aminotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and one amino group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassToluenes
Direct ParentAminotoluenes
Alternative Parents
Substituents
  • Tertiary aliphatic/aromatic amine
  • Aminotoluene
  • Aniline or substituted anilines
  • Dialkylarylamine
  • Alpha-haloketone
  • Alpha-chloroketone
  • Carbamic acid ester
  • Ketone
  • Carbonic acid derivative
  • Shiff base
  • Tertiary amine
  • Cyclic ketone
  • Aldimine
  • Chloroalkene
  • Vinyl chloride
  • Vinyl halide
  • Haloalkene
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Amine
  • Carbonyl group
  • Imine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0014 g/LALOGPS
logP4.59ALOGPS
logP3.86ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)3.2ChemAxon
pKa (Strongest Basic)6.51ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area74.49 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity122.77 m³·mol⁻¹ChemAxon
Polarizability45.57 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014l-2339800000-f581b934215a8dbd7f4cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0007-1796000000-25e13a9aa8542186a0f2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-1971000000-971a166d740bb07af21cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-2109200000-002b5340dd33a8b448caSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006x-3109000000-3a0eec2a76b1e92d3e53Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006y-9403000000-3e2574c93ae1c46f36bfSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID3086617
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available