Np mrd loader

Record Information
Version2.0
Created at2022-09-12 14:35:10 UTC
Updated at2022-09-12 14:35:10 UTC
NP-MRD IDNP0329818
Secondary Accession NumbersNone
Natural Product Identification
Common Namen-[2-(4-methoxyphenyl)ethyl]-2-methylbut-2-enimidic acid
DescriptionN-[2-(4-methoxyphenyl)ethyl]-2-methylbut-2-enimidic acid belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. n-[2-(4-methoxyphenyl)ethyl]-2-methylbut-2-enimidic acid is found in Clausena lansium. Based on a literature review very few articles have been published on N-[2-(4-methoxyphenyl)ethyl]-2-methylbut-2-enimidic acid.
Structure
Thumb
Synonyms
ValueSource
N-[2-(4-Methoxyphenyl)ethyl]-2-methylbut-2-enimidateGenerator
Chemical FormulaC14H19NO2
Average Mass233.3110 Da
Monoisotopic Mass233.14158 Da
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-2-methylbut-2-enimidic acid
Traditional NameN-[2-(4-methoxyphenyl)ethyl]-2-methylbut-2-enimidic acid
CAS Registry NumberNot Available
SMILES
COC1=CC=C(CCN=C(O)C(C)=CC)C=C1
InChI Identifier
InChI=1S/C14H19NO2/c1-4-11(2)14(16)15-10-9-12-5-7-13(17-3)8-6-12/h4-8H,9-10H2,1-3H3,(H,15,16)
InChI KeyKGZJCONTSAVXLQ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Clausena lansiumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAnisoles
Direct ParentAnisoles
Alternative Parents
Substituents
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • N-acyl-amine
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Ether
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.82ChemAxon
pKa (Strongest Acidic)4.89ChemAxon
pKa (Strongest Basic)6.85ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.82 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity70.39 m³·mol⁻¹ChemAxon
Polarizability27.14 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID104616041
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound123793891
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]