N-{4-[(E)-{1-[bis(2H3)methylamino]ethylidene}amino]phenyl}acetamide

• ChemBase ID: 159171
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: c1c(ccc(c1)/N=C(/N(C)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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(E)-{1-[bis(^2H₃)methylamino]ethylidene}amino]phenyl}acetamide
• IUPAC Traditional name: N-{4-[(E)-{1-[bis(^2H₃)methylamino]ethylidene}amino]phenyl}acetamide
• Synonyms: N'-(4-Acetylaminophenyl)-N,N-dimethylacetamidine-d6

Database IDs

• PubChem SID: 162253306
• PubChem CID: 71312839

CALCULATED PROPERTIES

• Acid pKa: 14.331409
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.91625637
• LogD (pH = 7.4): -0.8624748
• Log P: 0.86593276
• Molar Refractivity: 68.2659 cm^3
• Polarizability: 24.411983 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid
• Melting Point: 139-141°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A170967

Labelled N’-(4-Acetylaminophenyl)-N,N-dimethylacetamidine (A170965). N’-(4-Acetylaminophenyl)-N,N-dimethylacetamidine has utility as parasiticides.