N-{4-[(E)-[1-(dimethylamino)ethylidene]amino]phenyl}acetamide

• ChemBase编号: 159170
• 分子式: C12H17N3O
• 平均质量: 219.28288
• 单一同位素质量: 219.13716218
• SMILES: c1c(ccc(c1)/N=C(\C)/N(C)C)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)/N=C(/N(C)C)\C
• InChI: InChI=1S/C12H17N3O/c1-9(15(3)4)13-11-5-7-12(8-6-11)14-10(2)16/h5-8H,1-4H3,(H,14,16)/b13-9+
• InChIKey: HFXUSRXKBFHKMO-UKTHLTGXSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(E)-[1-(dimethylamino)ethylidene]amino]phenyl}acetamide
• IUPAC传统名: N-{4-[(E)-[1-(dimethylamino)ethylidene]amino]phenyl}acetamide
• 别名: N'-(4-Acetylaminophenyl)-N,N-dimethylacetamidine

登记号

• PubChem SID: 162253305
• PubChem CID: 71312838

理论计算性质

• Acid pKa: 14.331409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.91625637
• LogD (pH = 7.4): -0.8624748
• Log P: 0.86593276
• 摩尔折射率: 68.2659 cm^3
• 极化性: 24.411943 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A170965

N’-(4-Acetylaminophenyl)-N,N-dimethylacetamidine has utility as parasiticides.