N-[2-(diethylamino)ethyl]-N'-(2,4-dimethylphenyl)-N-methylpropanediamide

• ChemBase ID: 750316
• Molecular Formular: C18H29N3O2
• Molecular Mass: 319.44176
• Monoisotopic Mass: 319.22597718
• SMILES: C(=O)(CC(=O)Nc1c(cc(cc1)C)C)N(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(C(=O)CC(=O)Nc1ccc(cc1C)C)C)CC
• InChI: InChI=1S/C18H29N3O2/c1-6-21(7-2)11-10-20(5)18(23)13-17(22)19-16-9-8-14(3)12-15(16)4/h8-9,12H,6-7,10-11,13H2,1-5H3,(H,19,22)
• InChIKey: XNLMSCJYZZJJKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(diethylamino)ethyl]-N'-(2,4-dimethylphenyl)-N-methylpropanediamide
• IUPAC Traditional name: N-[2-(diethylamino)ethyl]-N'-(2,4-dimethylphenyl)-N-methylpropanediamide
• Synonyms: N-[2-(diethylamino)ethyl]-N'-(2,4-dimethylphenyl)-N-methylmalonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.187685
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.70497525
• LogD (pH = 7.4): 0.8820531
• Log P: 2.5026975
• Molar Refractivity: 96.4794 cm^3
• Polarizability: 36.203644 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.82
• LOG S: -3.93
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8