N-[3-({cyclopentyl[2-(dimethylamino)ethyl]carbamoyl}amino)phenyl]-N-methylacetamide

• ChemBase ID: 394025
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: C(=O)(N(CCN(C)C)C1CCCC1)Nc1cc(N(C(=O)C)C)ccc1
• Canonical SMILES: CN(CCN(C(=O)Nc1cccc(c1)N(C(=O)C)C)C1CCCC1)C
• InChI: InChI=1S/C19H30N4O2/c1-15(24)22(4)18-11-7-8-16(14-18)20-19(25)23(13-12-21(2)3)17-9-5-6-10-17/h7-8,11,14,17H,5-6,9-10,12-13H2,1-4H3,(H,20,25)
• InChIKey: BMOZBJXSNVVVPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({cyclopentyl[2-(dimethylamino)ethyl]carbamoyl}amino)phenyl]-N-methylacetamide
• IUPAC Traditional name: N-[3-({cyclopentyl[2-(dimethylamino)ethyl]carbamoyl}amino)phenyl]-N-methylacetamide
• Synonyms: N-{3-[({cyclopentyl[2-(dimethylamino)ethyl]amino}carbonyl)amino]phenyl}-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.103542
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.052849
• LogD (pH = 7.4): 0.702822
• Log P: 1.7998856
• Molar Refractivity: 101.8023 cm^3
• Polarizability: 38.59236 Å^3
• Polar Surface Area: 55.89 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: 1.82
• LOG S: -3.28
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 6