2-(2-ethyl-2,3-dihydro-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole

• ChemBase ID: 127228
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: N1=C(NCC1)C1(Oc2ccccc2C1)CC
• Canonical SMILES: CCC1(Cc2c(O1)cccc2)C1=NCCN1
• InChI: InChI=1S/C13H16N2O/c1-2-13(12-14-7-8-15-12)9-10-5-3-4-6-11(10)16-13/h3-6H,2,7-9H2,1H3,(H,14,15)
• InChIKey: RATZLMXRALDSJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethyl-2,3-dihydro-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole
• IUPAC Traditional name: efaroxan
• Synonyms: Efaroxan

Database IDs

• CAS Number: 89197-32-0
• PubChem SID: 162221550
• PubChem CID: 72016
• CHEMBL: 57895
• Chemspider ID: 65015
• Unique Ingredient Identifier: G00490L21H
• Wikipedia Title: Efaroxan

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26007146
• LogD (pH = 7.4): 1.763919
• Log P: 2.093337
• Molar Refractivity: 62.6017 cm^3
• Polarizability: 24.219814 Å^3
• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled