2-(3,4-dimethoxyphenyl)-N-(2-methylpropyl)quinoline-4-carboxamide

• ChemBase ID: 191389
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: c1(cc(nc2c1cccc2)c1cc(c(cc1)OC)OC)C(=O)NCC(C)C
• Canonical SMILES: COc1cc(ccc1OC)c1nc2ccccc2c(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C22H24N2O3/c1-14(2)13-23-22(25)17-12-19(24-18-8-6-5-7-16(17)18)15-9-10-20(26-3)21(11-15)27-4/h5-12,14H,13H2,1-4H3,(H,23,25)
• InChIKey: QWVBWYKBZFQGMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247299
• PubChem CID: 1318944

CALCULATED PROPERTIES

• Acid pKa: 15.275214
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.167032
• LogD (pH = 7.4): 4.16725
• Log P: 4.167253
• Molar Refractivity: 105.3892 cm^3
• Polarizability: 43.181805 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds