N-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamide (CHEM034551)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 05:00:22 UTC
Update Date2016-11-09 01:21:09 UTC
Accession NumberCHEM034551
Identification
Common NameN-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamide
ClassSmall Molecule
DescriptionN-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamide is found in fruits. N-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamide is isolated from leaves of Clausena lansium (wampee).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
SB 204900HMDB
Chemical FormulaC18H17NO2
Average Molecular Mass279.333 g/mol
Monoisotopic Mass279.126 g/mol
CAS Registry Number173220-67-2
IUPAC NameN-methyl-3-phenyl-N-[(E)-2-phenylethenyl]oxirane-2-carboxamide
Traditional NameN-methyl-3-phenyl-N-[(E)-2-phenylethenyl]oxirane-2-carboxamide
SMILESCN(\C=C\C1=CC=CC=C1)C(=O)C1OC1C1=CC=CC=C1
InChI IdentifierInChI=1S/C18H17NO2/c1-19(13-12-14-8-4-2-5-9-14)18(20)17-16(21-17)15-10-6-3-7-11-15/h2-13,16-17H,1H3/b13-12+
InChI KeySZEAIHVOVOPANP-OUKQBFOZSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassStyrenes
Direct ParentStyrenes
Alternative Parents
Substituents
  • Styrene
  • Oxirane carboxylic acid or derivatives
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Dialkyl ether
  • Oxirane
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Carbonyl group
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.082 g/LALOGPS
logP2.96ALOGPS
logP3.18ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)13.31ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area32.84 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity82.23 m³·mol⁻¹ChemAxon
Polarizability29.91 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-07cs-2900000000-697cad4b8454ce91d47cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00b9-0980000000-4fc8d5f91b2b89d0a032Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00si-1910000000-00da744611f4d74d8ad2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-016r-5900000000-522cde8becbc1082ca00Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01t9-0980000000-b3978eb29eeb0f1b0678Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00mo-7920000000-6fc04bf25a6c8fd17ebeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-7900000000-19a88daa4703a3903131Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0490000000-eae8858600eafc9c0512Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-0910000000-4e84fd7e5fae0d50be71Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-3900000000-5b2dc8ab741fad192a19Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-1790000000-4ad3db116c88bbed3ed1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f7o-5910000000-f8d9feb7ef50a6732899Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9710000000-24f14c7916bf8a036181Spectrum
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 IDHMDB0041439
FooDB IDFDB021390
Phenol Explorer IDNot Available
KNApSAcK IDC00057146
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35015190
ChEBI ID173990
PubChem Compound ID131753145
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.