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

• ChemBase ID: 167194
• Molecular Formular: C25H31NO3
• Molecular Mass: 393.51854
• Monoisotopic Mass: 393.23039386
• SMILES: c1cccc2c1c(c(o2)CCCC)C(=O)c1ccc(cc1)OCCN(CC)CC
• Canonical SMILES: CCCCc1oc2c(c1C(=O)c1ccc(cc1)OCCN(CC)CC)cccc2
• InChI: InChI=1S/C25H31NO3/c1-4-7-11-23-24(21-10-8-9-12-22(21)29-23)25(27)19-13-15-20(16-14-19)28-18-17-26(5-2)6-3/h8-10,12-16H,4-7,11,17-18H2,1-3H3
• InChIKey: PNZXBMCTFUFPLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(2-butyl-1-benzofuran-3-carbonyl)phenoxy]ethyl}diethylamine
• IUPAC Traditional name: {2-[4-(2-butyl-1-benzofuran-3-carbonyl)phenoxy]ethyl}diethylamine
• Synonyms: (2-Butyl-3-benzofuranyl)[4-[2-(diethylamino)ethoxy]phenyl]methanone; 2-Butyl-3-benzofuranyl p-[2-(diethylamino)ethoxy]phenylketone; L 3937; Dideiodo Amiodarone

Database IDs

• CAS Number: 23551-25-9
• PubChem SID: 162261327
• PubChem CID: 559497

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8402226
• LogD (pH = 7.4): 4.57631
• Log P: 5.7775326
• Molar Refractivity: 118.3298 cm^3
• Polarizability: 46.951927 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D439420

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)