5-amino-1,3-diethyl-6-methyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 55927
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: c1(=O)n(c2c(n1CC)cc(c(c2)N)C)CC
• Canonical SMILES: CCn1c2cc(N)c(cc2n(c1=O)CC)C
• InChI: InChI=1S/C12H17N3O/c1-4-14-10-6-8(3)9(13)7-11(10)15(5-2)12(14)16/h6-7H,4-5,13H2,1-3H3
• InChIKey: TURFSTYEMSSDCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1,3-diethyl-6-methyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-amino-1,3-diethyl-6-methyl-1,3-benzodiazol-2-one
• Synonyms: 5-Amino-1,3-diethyl-6-methyl-1,3-dihydro-2H-benzimidazol-2-one

Database IDs

• CAS Number: 959240-87-0
• MDL Number: MFCD09864567
• PubChem SID: 162060690
• PubChem CID: 28064836

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6308886
• LogD (pH = 7.4): 1.6334863
• Log P: 1.6335195
• Molar Refractivity: 65.4654 cm^3
• Polarizability: 24.026707 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false