N-[2-(3,4-dimethoxyphenyl)ethyl]-2-acetamidobenzamide

• ChemBase ID: 221681
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: c1(c(NC(=O)C)cccc1)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2ccccc2NC(=O)C)ccc1OC
• InChI: InChI=1S/C19H22N2O4/c1-13(22)21-16-7-5-4-6-15(16)19(23)20-11-10-14-8-9-17(24-2)18(12-14)25-3/h4-9,12H,10-11H2,1-3H3,(H,20,23)(H,21,22)
• InChIKey: NNLDGRMQKWUSDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-acetamidobenzamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-acetamidobenzamide

Database IDs

• PubChem SID: 164277591
• PubChem CID: 29147972

CALCULATED PROPERTIES

• Acid pKa: 12.770107
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6330643
• LogD (pH = 7.4): 2.6330626
• Log P: 2.6330643
• Molar Refractivity: 97.1901 cm^3
• Polarizability: 36.361797 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds