N-(4-Methoxyphenyl)acetamide (CHEM017216)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:01:47 UTC
Update Date2016-11-09 01:15:33 UTC
Accession NumberCHEM017216
Identification
Common NameN-(4-Methoxyphenyl)acetamide
ClassSmall Molecule
DescriptionA member of the class of acetamides that is paracetamol in which the hydrogen of phenolic hydroxy group has been replaced by a methyl group.
Contaminant Sources
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
4'-MethoxyacetanilideChEBI
4-(Acetylamino)anisoleChEBI
4-MethoxyacetanilideChEBI
Aceto-p-anisidideChEBI
Acetyl-p-anisidineChEBI
N-(4-Methoxyphenyl)acetamideChEBI
N-(4-Methoxyphenyl)acetic acid amideChEBI
N-Acetyl-p-anisidineChEBI
N-Acetyl-p-methoxyanilineChEBI
NSC 4687ChEBI
p-AcetanisidineChEBI
p-MethoxyacetanilideChEBI
N-(4-Methoxyphenyl)acetate amideGenerator
Methacetin, 14C-labeledMeSH
MethacetinMeSH
Chemical FormulaC9H11NO2
Average Molecular Mass165.192 g/mol
Monoisotopic Mass165.079 g/mol
CAS Registry Number51-66-1
IUPAC NameN-(4-methoxyphenyl)ethanimidic acid
Traditional NameN-(4-methoxyphenyl)ethanimidic acid
SMILESCOC1=CC=C(C=C1)N=C(C)O
InChI IdentifierInChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11)
InChI KeyXVAIDCNLVLTVFM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentAcetanilides
Alternative Parents
Substituents
  • Acetanilide
  • N-acetylarylamine
  • Methoxyaniline
  • Phenoxy compound
  • Anisole
  • Phenol ether
  • N-arylamide
  • Methoxybenzene
  • Alkyl aryl ether
  • Acetamide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Ether
  • Carboxylic acid derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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 Solubility0.57 g/LALOGPS
logP1.73ALOGPS
logP1.78ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)5.55ChemAxon
pKa (Strongest Basic)1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.82 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity48.14 m³·mol⁻¹ChemAxon
Polarizability17.62 ųChemAxon
Number of Rings1ChemAxon
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, Positivesplash10-00di-3900000000-2fc5678b5a62a15fda55Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-c7710efa64e4277d0ac5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01b9-0900000000-85f0be10ea01fe60ca18Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0l02-3900000000-03a419f60c30c136972cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-e4551f4bfc03b346bbabSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0229-0900000000-a74c7ca6ab654c10d605Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2900000000-6ff967b4a9a6590710eaSpectrum
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 ID139354
PubChem Compound ID5827
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=23549507
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23642250
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=26935501