N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]azetidine-3-carboxamide hydrochloride

• ChemBase ID: 62316
• Molecular Formular: C14H19ClN4O
• Molecular Mass: 294.77986
• Monoisotopic Mass: 294.12473893
• SMILES: c1(nc2c(n1C)cccc2)CCNC(=O)C1CNC1.Cl
• Canonical SMILES: O=C(C1CNC1)NCCc1nc2c(n1C)cccc2.Cl
• InChI: InChI=1S/C14H18N4O.ClH/c1-18-12-5-3-2-4-11(12)17-13(18)6-7-16-14(19)10-8-15-9-10;/h2-5,10,15H,6-9H2,1H3,(H,16,19);1H
• InChIKey: DSWLVTRQVFATAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]azetidine-3-carboxamide hydrochloride
• IUPAC Traditional name: N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]azetidine-3-carboxamide hydrochloride
• Synonyms: Azetidine-3-carboxylic acid [2-(1-methyl-1H-benzoimidazol-2-yl)-ethyl]-amide hydrochloride

Database IDs

• MDL Number: MFCD21605908
• PubChem SID: 162028055
• PubChem CID: 71298657

CALCULATED PROPERTIES

• Acid pKa: 15.762525
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0660765
• LogD (pH = 7.4): -1.7149642
• Log P: 0.26422977
• Molar Refractivity: 72.7304 cm^3
• Polarizability: 29.464243 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false