2-(3,4-dimethoxyphenyl)-N-methylquinoline-4-carboxamide

• ChemBase ID: 194813
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: c1(cc(nc2c1cccc2)c1cc(c(cc1)OC)OC)C(=O)NC
• Canonical SMILES: CNC(=O)c1cc(nc2c1cccc2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C19H18N2O3/c1-20-19(22)14-11-16(21-15-7-5-4-6-13(14)15)12-8-9-17(23-2)18(10-12)24-3/h4-11H,1-3H3,(H,20,22)
• InChIKey: NEYFUZBUQKAAHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-N-methylquinoline-4-carboxamide
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-N-methylquinoline-4-carboxamide

Database IDs

• PubChem SID: 164250723
• PubChem CID: 701704

CALCULATED PROPERTIES

• Acid pKa: 15.204811
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9227254
• LogD (pH = 7.4): 2.9229472
• Log P: 2.92295
• Molar Refractivity: 91.645 cm^3
• Polarizability: 37.642773 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds