5-(cyclohexylamino)-1-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 269562
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: n1(c(=O)ccc(c1)NC1CCCCC1)C
• Canonical SMILES: Cn1cc(ccc1=O)NC1CCCCC1
• InChI: InChI=1S/C12H18N2O/c1-14-9-11(7-8-12(14)15)13-10-5-3-2-4-6-10/h7-10,13H,2-6H2,1H3
• InChIKey: HELWMYZRIQILHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(cyclohexylamino)-1-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-(cyclohexylamino)-1-methylpyridin-2-one
• Synonyms: 5-(cyclohexylamino)-1-methyl-1,2-dihydropyridin-2-one

Database IDs

• MDL Number: MFCD12808698
• PubChem SID: 164325472
• PubChem CID: 50988993

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8185689
• LogD (pH = 7.4): 1.4192964
• Log P: 1.4361944
• Molar Refractivity: 62.2806 cm^3
• Polarizability: 23.234144 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.984

Product Information

• Purity: 95%