6-ethyl-3-{[(pyridin-3-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 12929
• Molecular Formular: C18H19N3O
• Molecular Mass: 293.36296
• Monoisotopic Mass: 293.15281224
• SMILES: c1cc2c(cc1CC)cc(c(=O)[nH]2)CNCc1cnccc1
• Canonical SMILES: CCc1ccc2c(c1)cc(c(=O)[nH]2)CNCc1cccnc1
• InChI: InChI=1S/C18H19N3O/c1-2-13-5-6-17-15(8-13)9-16(18(22)21-17)12-20-11-14-4-3-7-19-10-14/h3-10,20H,2,11-12H2,1H3,(H,21,22)
• InChIKey: FYYAGFXAHPEHIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-3-{[(pyridin-3-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-ethyl-3-{[(pyridin-3-ylmethyl)amino]methyl}-1H-quinolin-2-one
• Synonyms: 6-Ethyl-3-{[(pyridin-3-ylmethyl)-amino]-methyl}-1H-quinolin-2-one

Database IDs

• MDL Number: MFCD02592244
• PubChem SID: 160976236
• PubChem CID: 864580

CALCULATED PROPERTIES

• Acid pKa: 13.845241
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.08860129
• LogD (pH = 7.4): 1.8216699
• Log P: 2.5024111
• Molar Refractivity: 89.941 cm^3
• Polarizability: 33.671196 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false