3-[2-(dimethylamino)-N-methyl-2-(4-methylphenyl)acetamido]-N-methylpropanamide

• ChemBase ID: 494173
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: C(=O)(C(c1ccc(cc1)C)N(C)C)N(CCC(=O)NC)C
• Canonical SMILES: CNC(=O)CCN(C(=O)C(c1ccc(cc1)C)N(C)C)C
• InChI: InChI=1S/C16H25N3O2/c1-12-6-8-13(9-7-12)15(18(3)4)16(21)19(5)11-10-14(20)17-2/h6-9,15H,10-11H2,1-5H3,(H,17,20)
• InChIKey: NOLICOQCEJIVKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(dimethylamino)-N-methyl-2-(4-methylphenyl)acetamido]-N-methylpropanamide
• IUPAC Traditional name: 3-[2-(dimethylamino)-N-methyl-2-(4-methylphenyl)acetamido]-N-methylpropanamide
• Synonyms: N~3~-[(dimethylamino)(4-methylphenyl)acetyl]-N~1~,N~3~-dimethyl-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.079533
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0213681
• LogD (pH = 7.4): 0.5804345
• Log P: 0.89014256
• Molar Refractivity: 84.5903 cm^3
• Polarizability: 32.604 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.79
• LOG S: -2.0
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6