2-chloro-N,N'-bis(4-ethoxyphenyl)ethanimidamide

• ChemBase ID: 232286
• Molecular Formular: C18H21ClN2O2
• Molecular Mass: 332.82454
• Monoisotopic Mass: 332.1291556
• SMILES: C(=N\c1ccc(cc1)OCC)(\Nc1ccc(cc1)OCC)/CCl
• Canonical SMILES: CCOc1ccc(cc1)N/C(=N\c1ccc(cc1)OCC)/CCl
• InChI: InChI=1S/C18H21ClN2O2/c1-3-22-16-9-5-14(6-10-16)20-18(13-19)21-15-7-11-17(12-8-15)23-4-2/h5-12H,3-4,13H2,1-2H3,(H,20,21)
• InChIKey: HUIGMZIAORXHGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N,N'-bis(4-ethoxyphenyl)ethanimidamide
• IUPAC Traditional name: 2-chloro-N,N'-bis(4-ethoxyphenyl)ethanimidamide
• Synonyms: 2-Chloro-N,N'-bis-(4-ethoxy-phenyl)-acetamidine

Database IDs

• CAS Number: 40403-45-0
• MDL Number: MFCD04621548
• PubChem SID: 164288196
• PubChem CID: 2393648

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.688135
• LogD (pH = 7.4): 3.9379492
• Log P: 4.208332
• Molar Refractivity: 96.8434 cm^3
• Polarizability: 35.97995 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.775

Product Information

• Purity: 95%