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

• ChemBase ID: 18578
• Molecular Formular: C14H22N4O
• Molecular Mass: 262.35068
• Monoisotopic Mass: 262.17936134
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNCCN(C)C)C
• Canonical SMILES: CN(CCNCc1ccc2c(c1)n(C)c(=O)n2C)C
• InChI: InChI=1S/C14H22N4O/c1-16(2)8-7-15-10-11-5-6-12-13(9-11)18(4)14(19)17(12)3/h5-6,9,15H,7-8,10H2,1-4H3
• InChIKey: JLJDFEMVLSVJAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07434414
• PubChem SID: 160981885
• PubChem CID: 6485907

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4690611
• LogD (pH = 7.4): -1.0284028
• Log P: 0.8124015
• Molar Refractivity: 77.4937 cm^3
• Polarizability: 29.697056 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false