8-methyl-3-({[2-(morpholin-4-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 30198
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: [nH]1c(=O)c(cc2c1c(ccc2)C)CNCCN1CCOCC1
• Canonical SMILES: Cc1cccc2c1[nH]c(=O)c(c2)CNCCN1CCOCC1
• InChI: InChI=1S/C17H23N3O2/c1-13-3-2-4-14-11-15(17(21)19-16(13)14)12-18-5-6-20-7-9-22-10-8-20/h2-4,11,18H,5-10,12H2,1H3,(H,19,21)
• InChIKey: NNXJDWCEGXIZTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-3-({[2-(morpholin-4-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 8-methyl-3-({[2-(morpholin-4-yl)ethyl]amino}methyl)-1H-quinolin-2-one
• Synonyms: 8-Methyl-3-[(2-morpholin-4-yl-ethylamino)-methyl]-1H-quinolin-2-one

Database IDs

• MDL Number: MFCD02592229
• PubChem SID: 160993505
• PubChem CID: 3168192

CALCULATED PROPERTIES

• Acid pKa: 13.701054
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5891465
• LogD (pH = 7.4): 0.08695533
• Log P: 1.3511857
• Molar Refractivity: 89.9779 cm^3
• Polarizability: 33.822746 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false