2-amino-3-(4-methoxyphenyl)-1-methyl-1,4-dihydroquinolin-4-one

• ChemBase ID: 122460
• Molecular Formular: C17H16N2O2
• Molecular Mass: 280.32114
• Monoisotopic Mass: 280.12117776
• SMILES: c1(c(c(=O)c2c(n1C)cccc2)c1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)c1c(N)n(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C17H16N2O2/c1-19-14-6-4-3-5-13(14)16(20)15(17(19)18)11-7-9-12(21-2)10-8-11/h3-10H,18H2,1-2H3
• InChIKey: PMALWVZSTHEDCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(4-methoxyphenyl)-1-methyl-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 2-amino-3-(4-methoxyphenyl)-1-methylquinolin-4-one
• Synonyms: 2-amino-3-(4-methoxyphenyl)-1-methylquinolin-4(1H)-one

Database IDs

• PubChem SID: 162216813
• PubChem CID: 16394936

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7418597
• LogD (pH = 7.4): 2.7943673
• Log P: 2.7950795
• Molar Refractivity: 93.1048 cm^3
• Polarizability: 31.22274 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds