{2-[4-(2-butyl-1-benzofuran-3-carbonyl)-2-iodophenoxy]ethyl}diethylamine

• ChemBase ID: 165578
• Molecular Formular: C25H30INO3
• Molecular Mass: 519.41507
• Monoisotopic Mass: 519.12704183
• SMILES: c1cccc2c1c(c(o2)CCCC)C(=O)c1ccc(c(c1)I)OCCN(CC)CC
• Canonical SMILES: CCCCc1oc2c(c1C(=O)c1ccc(c(c1)I)OCCN(CC)CC)cccc2
• InChI: InChI=1S/C25H30INO3/c1-4-7-11-23-24(19-10-8-9-12-21(19)30-23)25(28)18-13-14-22(20(26)17-18)29-16-15-27(5-2)6-3/h8-10,12-14,17H,4-7,11,15-16H2,1-3H3
• InChIKey: DKWLFFXBYKTKRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(2-butyl-1-benzofuran-3-carbonyl)-2-iodophenoxy]ethyl}diethylamine
• IUPAC Traditional name: {2-[4-(2-butyl-1-benzofuran-3-carbonyl)-2-iodophenoxy]ethyl}diethylamine
• Synonyms: (2-Butyl-3-benzofuranyl)[4-[2-(diethylamino)ethoxy]-3-iodophenyl]methanone; L 6355; Deiodo Amiodarone

Database IDs

• CAS Number: 85642-08-6
• PubChem SID: 162259711
• PubChem CID: 559482

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.809373
• LogD (pH = 7.4): 5.5558276
• Log P: 6.706477
• Molar Refractivity: 131.6923 cm^3
• Polarizability: 51.835598 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D229025

An intermediate of Amiodarone (A632950).

REFERENCES

• Weir, S., et al.: J. Pharm. Sci., 74, 460 (1985)
• Ramanathan, R., et al.: Anal. Chem., 72, 1352 (1985)