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

• ChemBase ID: 275961
• Molecular Formular: C15H15N3O2
• Molecular Mass: 269.2985
• Monoisotopic Mass: 269.11642674
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CNc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C15H15N3O2/c1-20-12-4-2-3-10(7-12)9-16-11-5-6-13-14(8-11)18-15(19)17-13/h2-8,16H,9H2,1H3,(H2,17,18,19)
• InChIKey: JESQKCGKIHBFNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07611113
• PubChem SID: 164331871
• PubChem CID: 17058886

CALCULATED PROPERTIES

• Acid pKa: 12.905253
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.1810246
• LogD (pH = 7.4): 2.184938
• Log P: 2.1849892
• Molar Refractivity: 81.2644 cm^3
• Polarizability: 28.848713 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 1.994

Product Information

• Purity: 95%