2-[2-(diethylamino)ethoxy]ethyl 1-phenyl(2H8)cyclopentane-1-carboxylate

• ChemBase ID: 176339
• Molecular Formular: C20H31NO3
• Molecular Mass: 333.46504
• Monoisotopic Mass: 333.23039386
• SMILES: C1(C(=O)OCCOCCN(CC)CC)(c2ccccc2)CCCC1
• Canonical SMILES: CCN(CCOCCOC(=O)C1(CCCC1)c1ccccc1)CC
• InChI: InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3
• InChIKey: CFJMRBQWBDQYMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(diethylamino)ethoxy]ethyl 1-phenyl(^2H₈)cyclopentane-1-carboxylate
• IUPAC Traditional name: 2-[2-(diethylamino)ethoxy]ethyl 1-phenyl(^2H₈)cyclopentane-1-carboxylate
• Synonyms: 1-phenyl-Cyclopentanecarboxylic Acid-d8 2-[2-(Diethylamino)ethoxy]ethyl Ester; 1-Phenylcyclopentane-1-carboxylic Acid-d8 Diethylaminoethoxyethyl Ester; 2-(Diethylaminoethoxy)ethyl-d8 1-Phenyl-1-cyclopentanecarboxylate; Atussil-d8; Carbetapentane-d8; Pentoxiverine-d8; Pentoxyverine-d8

Database IDs

• PubChem SID: 164232249
• PubChem CID: 71751508

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.606898
• LogD (pH = 7.4): 1.961526
• Log P: 3.9665852
• Molar Refractivity: 97.1698 cm^3
• Polarizability: 38.364754 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P276602

An over-the-counter cough suppressant.

REFERENCES

• Deisemann, H., et al.: J. Cardiovas. Pharmacol., 52, 494 (2008)
• Herrera, Y., et al.: J. Pharmacol. Exper. Ther., 327, 491 (2008)
• Dresen, S., et al.: Anal. Bioanal. Chem., 396, 2425 (2008)