1-[(diethylamino)methyl]-3-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 86191
• Molecular Formular: C11H18N2O
• Molecular Mass: 194.27342
• Monoisotopic Mass: 194.14191321
• SMILES: n1(c(=O)c(ccc1)C)CN(CC)CC
• Canonical SMILES: CCN(Cn1cccc(c1=O)C)CC
• InChI: InChI=1S/C11H18N2O/c1-4-12(5-2)9-13-8-6-7-10(3)11(13)14/h6-8H,4-5,9H2,1-3H3
• InChIKey: CUNFEMMXBHONNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(diethylamino)methyl]-3-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-[(diethylamino)methyl]-3-methylpyridin-2-one
• Synonyms: 1-[(diethylamino)methyl]-3-methylpyridin-2(1H)-one

Database IDs

• MDL Number: MFCD01934579
• PubChem SID: 162073307
• PubChem CID: 2797882

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.12443618
• LogD (pH = 7.4): 1.3029385
• Log P: 1.4784498
• Molar Refractivity: 59.6249 cm^3
• Polarizability: 22.516163 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true