1-methyl-3-(piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 68051
• Molecular Formular: C13H17N3O
• Molecular Mass: 231.29358
• Monoisotopic Mass: 231.13716218
• SMILES: c1(=O)n(c2c(n1C1CCNCC1)cccc2)C
• Canonical SMILES: Cn1c(=O)n(c2c1cccc2)C1CCNCC1
• InChI: InChI=1S/C13H17N3O/c1-15-11-4-2-3-5-12(11)16(13(15)17)10-6-8-14-9-7-10/h2-5,10,14H,6-9H2,1H3
• InChIKey: VEWTUUDVRSEVLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-methyl-3-(piperidin-4-yl)-1,3-benzodiazol-2-one
• Synonyms: 1-Methyl-3-(piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one; 4-(2-Keto-3-methyl-1-benzimidazolinyl)piperidine

Database IDs

• CAS Number: 53786-10-0
• MDL Number: MFCD02179381
• PubChem SID: 162033783
• PubChem CID: 14924449

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.320169
• LogD (pH = 7.4): -1.4006763
• Log P: 0.87916636
• Molar Refractivity: 66.383 cm^3
• Polarizability: 25.603123 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%