5-amino-1,3-diethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one hydrochloride

• ChemBase ID: 24099
• Molecular Formular: C11H16ClN3O
• Molecular Mass: 241.71724
• Monoisotopic Mass: 241.09818983
• SMILES: c1(=O)n(c2c(n1CC)ccc(c2)N)CC.Cl
• Canonical SMILES: CCn1c(=O)n(c2c1cc(N)cc2)CC.Cl
• InChI: InChI=1S/C11H15N3O.ClH/c1-3-13-9-6-5-8(12)7-10(9)14(4-2)11(13)15;/h5-7H,3-4,12H2,1-2H3;1H
• InChIKey: YLXUIVOFLBGAEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1,3-diethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one hydrochloride
• IUPAC Traditional name: 5-amino-1,3-diethyl-1,3-benzodiazol-2-one hydrochloride
• Synonyms: 5-Amino-1,3-diethyl-1,3-dihydro-benzoimidazol-2-one hydrochloride

Database IDs

• MDL Number: MFCD06632019
• PubChem SID: 160987406
• PubChem CID: 2983395

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1162827
• LogD (pH = 7.4): 1.1200498
• Log P: 1.1200981
• Molar Refractivity: 60.4242 cm^3
• Polarizability: 22.263573 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false