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

• ChemBase ID: 24151
• Molecular Formular: C15H22ClN3O2
• Molecular Mass: 311.80708
• Monoisotopic Mass: 311.14005464
• SMILES: c12c(cc(cc2)CNCC2CCCO2)n(c(=O)n1C)C.Cl
• Canonical SMILES: Cn1c(=O)n(c2c1cc(CNCC1CCCO1)cc2)C.Cl
• InChI: InChI=1S/C15H21N3O2.ClH/c1-17-13-6-5-11(8-14(13)18(2)15(17)19)9-16-10-12-4-3-7-20-12;/h5-6,8,12,16H,3-4,7,9-10H2,1-2H3;1H
• InChIKey: RUTGIBHEURXQCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07612286
• PubChem SID: 160987458
• PubChem CID: 6471462

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8575073
• LogD (pH = 7.4): -0.44064307
• Log P: 1.212346
• Molar Refractivity: 77.7293 cm^3
• Polarizability: 29.977463 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false