1-(2-imino-3-methyl-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-3,3-dimethylbutan-2-one

• ChemBase ID: 310817
• Molecular Formular: C14H19N3O
• Molecular Mass: 245.32016
• Monoisotopic Mass: 245.15281224
• SMILES: n1(c(=N)n(c2c1cccc2)C)CC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Cn1c(=N)n(c2c1cccc2)C
• InChI: InChI=1S/C14H19N3O/c1-14(2,3)12(18)9-17-11-8-6-5-7-10(11)16(4)13(17)15/h5-8,15H,9H2,1-4H3
• InChIKey: AXGOFAWLPKTGJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-imino-3-methyl-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-3,3-dimethylbutan-2-one
• IUPAC Traditional name: 1-(2-imino-3-methyl-1,3-benzodiazol-1-yl)-3,3-dimethylbutan-2-one
• Synonyms: 1-(2-imino-3-methyl-2,3-dihydro-1H-benzimidazol-1-yl)-3,3-dimethylbutan-2-one

Database IDs

• CAS Number: 487006-10-0
• MDL Number: MFCD01051303

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40229335
• LogD (pH = 7.4): 0.83044267
• Log P: 2.808415
• Molar Refractivity: 84.2745 cm^3
• Polarizability: 27.387278 Å^3
• Polar Surface Area: 47.4 Å^2