5-amino-1,3-dimethyl-6-(piperidin-1-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 17599
• Molecular Formular: C14H20N4O
• Molecular Mass: 260.3348
• Monoisotopic Mass: 260.16371128
• SMILES: c12c(n(c(=O)n2C)C)cc(c(c1)N1CCCCC1)N
• Canonical SMILES: Nc1cc2c(cc1N1CCCCC1)n(c(=O)n2C)C
• InChI: InChI=1S/C14H20N4O/c1-16-12-8-10(15)11(18-6-4-3-5-7-18)9-13(12)17(2)14(16)19/h8-9H,3-7,15H2,1-2H3
• InChIKey: ZOMSUTGXSSYGLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1,3-dimethyl-6-(piperidin-1-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-amino-1,3-dimethyl-6-(piperidin-1-yl)-1,3-benzodiazol-2-one
• Synonyms: 5-Amino-1,3-dimethyl-6-piperidin-1-yl-1,3-dihydro-benzoimidazol-2-one

Database IDs

• MDL Number: MFCD07022260
• PubChem SID: 160980906
• PubChem CID: 5303272

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.353565
• LogD (pH = 7.4): 1.3647478
• Log P: 1.3648922
• Molar Refractivity: 77.4976 cm^3
• Polarizability: 28.20104 Å^3
• Polar Surface Area: 52.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false