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

• ChemBase ID: 18269
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNCCOC)C
• Canonical SMILES: COCCNCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C13H19N3O2/c1-15-11-5-4-10(9-14-6-7-18-3)8-12(11)16(2)13(15)17/h4-5,8,14H,6-7,9H2,1-3H3
• InChIKey: YUODCSKJCSYQGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07434419
• PubChem SID: 160981576
• PubChem CID: 6473455

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2475743
• LogD (pH = 7.4): -0.7169138
• Log P: 0.74678147
• Molar Refractivity: 70.5181 cm^3
• Polarizability: 27.023777 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false