Record Information
Version1.0
Creation Date2016-06-03 12:50:45 UTC
Update Date2016-11-09 01:23:17 UTC
Accession NumberCHEM045115
Identification
Common Name2-(diethylamino)ethyl 4-(2-(octyloxy)benzamido)benzoate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
2-(Diethylamino)ethyl 4-[2-(octyloxy)benzamido]benzoic acidGenerator
2-(Diethylamino)ethyl 4-(2-(octyloxy)benzamido)benzoic acidGenerator
Chemical FormulaC28H40N2O4
Average Molecular Mass468.638 g/mol
Monoisotopic Mass468.299 g/mol
CAS Registry Number26090-29-9
IUPAC Name2-(diethylamino)ethyl 4-[2-(octyloxy)benzamido]benzoate
Traditional Name2-(diethylamino)ethyl 4-[2-(octyloxy)benzamido]benzoate
SMILESCCCCCCCCOC1=CC=CC=C1C(=O)NC1=CC=C(C=C1)C(=O)OCCN(CC)CC
InChI IdentifierInChI=1S/C28H40N2O4/c1-4-7-8-9-10-13-21-33-26-15-12-11-14-25(26)27(31)29-24-18-16-23(17-19-24)28(32)34-22-20-30(5-2)6-3/h11-12,14-19H,4-10,13,20-22H2,1-3H3,(H,29,31)
InChI KeyQOTIDDHANGFPGH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentBenzanilides
Alternative Parents
Substituents
  • Benzanilide
  • Benzoate ester
  • Benzamide
  • Benzoic acid or derivatives
  • Phenoxy compound
  • Benzoyl
  • Phenol ether
  • Alkyl aryl ether
  • Amino acid or derivatives
  • Carboxamide group
  • Carboxylic acid ester
  • Tertiary aliphatic amine
  • Secondary carboxylic acid amide
  • Tertiary amine
  • Ether
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Organic oxide
  • 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 Solubility0.00055 g/LALOGPS
logP6.17ALOGPS
logP6.75ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)12.75ChemAxon
pKa (Strongest Basic)8.96ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area67.87 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity139.87 m³·mol⁻¹ChemAxon
Polarizability56.6 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uxr-1855900000-bdadb2c8b865d3ba2a02Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-4952000000-97681bf5e60a033be257Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03l3-9540000000-cf8e797876a33350980dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-3019800000-ce5445c03c42e483b14aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aor-4369300000-6fd054f54ea24caf05cbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01wu-7491000000-babfc204e823f304e318Spectrum
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 ID40012
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available