2-{[2-(diethylamino)ethyl]amino}-N-(2,4-dimethylphenyl)acetamide

• ChemBase ID: 444886
• Molecular Formular: C16H27N3O
• Molecular Mass: 277.40508
• Monoisotopic Mass: 277.2154125
• SMILES: N(c1c(cc(cc1)C)C)C(=O)CNCCN(CC)CC
• Canonical SMILES: CCN(CCNCC(=O)Nc1ccc(cc1C)C)CC
• InChI: InChI=1S/C16H27N3O/c1-5-19(6-2)10-9-17-12-16(20)18-15-8-7-13(3)11-14(15)4/h7-8,11,17H,5-6,9-10,12H2,1-4H3,(H,18,20)
• InChIKey: HYDDPXJGDOTZRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(diethylamino)ethyl]amino}-N-(2,4-dimethylphenyl)acetamide
• IUPAC Traditional name: 2-{[2-(diethylamino)ethyl]amino}-N-(2,4-dimethylphenyl)acetamide
• Synonyms: 2-{[2-(diethylamino)ethyl]amino}-N-(2,4-dimethylphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.959222
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7279566
• LogD (pH = 7.4): 0.9049115
• Log P: 2.47851
• Molar Refractivity: 86.654 cm^3
• Polarizability: 32.854027 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.5
• LOG S: -3.35
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 8