3-[(benzylamino)methyl]-6-ethoxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 30191
• Molecular Formular: C19H20N2O2
• Molecular Mass: 308.3743
• Monoisotopic Mass: 308.15247789
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CNCc1ccccc1
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CNCc1ccccc1
• InChI: InChI=1S/C19H20N2O2/c1-2-23-17-8-9-18-15(11-17)10-16(19(22)21-18)13-20-12-14-6-4-3-5-7-14/h3-11,20H,2,12-13H2,1H3,(H,21,22)
• InChIKey: OCUGVCSWRRMHDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(benzylamino)methyl]-6-ethoxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-[(benzylamino)methyl]-6-ethoxy-1H-quinolin-2-one
• Synonyms: 3-(Benzylamino-methyl)-6-ethoxy-1H-quinolin-2-one

Database IDs

• MDL Number: MFCD02591955
• PubChem SID: 160993498
• PubChem CID: 864633

CALCULATED PROPERTIES

• Acid pKa: 14.067263
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.24005067
• LogD (pH = 7.4): 1.9438293
• Log P: 2.96123
• Molar Refractivity: 93.6675 cm^3
• Polarizability: 35.32363 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false