N-(azetidin-3-yl)-3-methoxybenzamide

• ChemBase ID: 50415
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: C(=O)(NC1CNC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)NC1CNC1
• InChI: InChI=1S/C11H14N2O2/c1-15-10-4-2-3-8(5-10)11(14)13-9-6-12-7-9/h2-5,9,12H,6-7H2,1H3,(H,13,14)
• InChIKey: WDMHEHSGDXIFQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(azetidin-3-yl)-3-methoxybenzamide
• IUPAC Traditional name: N-(azetidin-3-yl)-3-methoxybenzamide
• Synonyms: N-(3-Azetidinyl)-3-methoxybenzamide

Database IDs

• MDL Number: MFCD13562989
• PubChem SID: 162055178
• PubChem CID: 53410703

CALCULATED PROPERTIES

• Acid pKa: 14.669311
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6769934
• LogD (pH = 7.4): -1.3032961
• Log P: 0.4137296
• Molar Refractivity: 56.9219 cm^3
• Polarizability: 22.00329 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false