N-[2-Ethoxy-2-(4-methoxyphenyl)ethyl]cinnamide (CHEM032954)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:49:57 UTC
Update Date2016-11-09 01:20:49 UTC
Accession NumberCHEM032954
Identification
Common NameN-[2-Ethoxy-2-(4-methoxyphenyl)ethyl]cinnamide
ClassSmall Molecule
DescriptionN-[2-Ethoxy-2-(4-methoxyphenyl)ethyl]cinnamide is found in fruits. N-[2-Ethoxy-2-(4-methoxyphenyl)ethyl]cinnamide is isolated from Aegle marmelos (bael).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Aegle marmelos alkaloid bHMDB
(2E)-N-[2-Ethoxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enimidateGenerator
Chemical FormulaC20H23NO3
Average Molecular Mass325.402 g/mol
Monoisotopic Mass325.168 g/mol
CAS Registry Number70546-94-0
IUPAC Name(2E)-N-[2-ethoxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enamide
Traditional Name(2E)-N-[2-ethoxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enamide
SMILESCCOC(CNC(=O)\C=C\C1=CC=CC=C1)C1=CC=C(OC)C=C1
InChI IdentifierInChI=1S/C20H23NO3/c1-3-24-19(17-10-12-18(23-2)13-11-17)15-21-20(22)14-9-16-7-5-4-6-8-16/h4-14,19H,3,15H2,1-2H3,(H,21,22)/b14-9+
InChI KeyLXXLURHVWSXSJP-NTEUORMPSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cinnamic acid amides. These are amides of cinnamic acids. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassCinnamic acid amides
Direct ParentCinnamic acid amides
Alternative Parents
Substituents
  • Cinnamic acid amide
  • Benzylether
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Styrene
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Ether
  • Dialkyl ether
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen 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 Solubility0.0018 g/LALOGPS
logP3.36ALOGPS
logP3.49ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)15.64ChemAxon
pKa (Strongest Basic)1.11ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area47.56 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity96.32 m³·mol⁻¹ChemAxon
Polarizability37.09 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0089-1910000000-06708ad3b2145447dcbaSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002f-0913000000-b5a3b9ae480025562fccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-0b03d80bb21e3f8c6629Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxs-0900000000-e02c7e852fc166e5ef2aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0319000000-3f9b415c3fbf40773a87Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006t-1943000000-f9dddc9b0f73408f8ff2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01oy-4920000000-a66f390599d0e46c5613Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0961000000-e4e85aea09ed6c1dfcbbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fai-0930000000-37e1220081512dee6ceeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-1900000000-958a47232ca585db4d43Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00fs-1597000000-0e6c867417c1040a1808Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fdo-6921000000-5bdcac5770ae278357c9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f6x-9510000000-c86480acaec4da09bbf9Spectrum
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 IDHMDB0039633
FooDB IDFDB019261
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35014842
ChEBI IDNot Available
PubChem Compound ID101288388
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.