5-{[(furan-2-ylmethyl)amino]methyl}-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 18270
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNCc1occc1)C
• Canonical SMILES: Cn1c(=O)n(c2c1cc(CNCc1ccco1)cc2)C
• InChI: InChI=1S/C15H17N3O2/c1-17-13-6-5-11(8-14(13)18(2)15(17)19)9-16-10-12-4-3-7-20-12/h3-8,16H,9-10H2,1-2H3
• InChIKey: IDDDMIDGOAPOKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(furan-2-ylmethyl)amino]methyl}-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-{[(furan-2-ylmethyl)amino]methyl}-1,3-dimethyl-1,3-benzodiazol-2-one
• Synonyms: 5-{[(Furan-2-ylmethyl)-amino]-methyl}-1,3-dimethyl-1,3-dihydro-benzoimidazol-2-one

Database IDs

• MDL Number: MFCD07434420
• PubChem SID: 160981577
• PubChem CID: 6473425

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.53527725
• LogD (pH = 7.4): 1.1389751
• Log P: 1.5784768
• Molar Refractivity: 76.4781 cm^3
• Polarizability: 29.103807 Å^3
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false