5-{[(4-methoxyphenyl)methyl]amino}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 275958
• Molecular Formular: C15H15N3O2
• Molecular Mass: 269.2985
• Monoisotopic Mass: 269.11642674
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C15H15N3O2/c1-20-12-5-2-10(3-6-12)9-16-11-4-7-13-14(8-11)18-15(19)17-13/h2-8,16H,9H2,1H3,(H2,17,18,19)
• InChIKey: FRHROYPWCDETLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(4-methoxyphenyl)methyl]amino}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-{[(4-methoxyphenyl)methyl]amino}-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 5-{[(4-methoxyphenyl)methyl]amino}-2,3-dihydro-1H-1,3-benzodiazol-2-one

Database IDs

• MDL Number: MFCD07611122
• PubChem SID: 164331868
• PubChem CID: 17058895

CALCULATED PROPERTIES

• Acid pKa: 12.905254
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.1809943
• LogD (pH = 7.4): 2.1849375
• Log P: 2.1849892
• Molar Refractivity: 81.2644 cm^3
• Polarizability: 28.84868 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): 1.994

Product Information

• Purity: 95%