3-({[3-(diethylamino)propyl]amino}methyl)-7-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 30273
• Molecular Formular: C18H27N3O
• Molecular Mass: 301.42648
• Monoisotopic Mass: 301.2154125
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CNCCCN(CC)CC
• Canonical SMILES: CCN(CCCNCc1cc2ccc(cc2[nH]c1=O)C)CC
• InChI: InChI=1S/C18H27N3O/c1-4-21(5-2)10-6-9-19-13-16-12-15-8-7-14(3)11-17(15)20-18(16)22/h7-8,11-12,19H,4-6,9-10,13H2,1-3H3,(H,20,22)
• InChIKey: XNZPDRSDQSJGJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[3-(diethylamino)propyl]amino}methyl)-7-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-({[3-(diethylamino)propyl]amino}methyl)-7-methyl-1H-quinolin-2-one
• Synonyms: 3-[(3-Diethylamino-propylamino)-methyl]-7-methyl-1H-quinolin-2-one

Database IDs

• MDL Number: MFCD03052135
• PubChem SID: 160993580
• PubChem CID: 3171692

CALCULATED PROPERTIES

• Acid pKa: 13.561599
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8319993
• LogD (pH = 7.4): -0.6548039
• Log P: 2.3432617
• Molar Refractivity: 95.266 cm^3
• Polarizability: 35.722927 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false