2-(diethylamino)ethyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

• ChemBase ID: 179873
• Molecular Formular: C20H31NO3
• Molecular Mass: 333.46504
• Monoisotopic Mass: 333.23039386
• SMILES: C(C(=O)OCCN(CC)CC)(c1ccccc1)(C1CCCCC1)O
• Canonical SMILES: CCN(CCOC(=O)C(c1ccccc1)(C1CCCCC1)O)CC
• InChI: InChI=1S/C20H31NO3/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5,7-8,11-12,18,23H,3-4,6,9-10,13-16H2,1-2H3
• InChIKey: YXUBHIRQBSIPFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethylamino)ethyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
• IUPAC Traditional name: 2-(diethylamino)ethyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
• Synonyms: Demethyloxyphenonium

Database IDs

• CAS Number: 631-00-5
• PubChem SID: 164235783
• PubChem CID: 201050

CALCULATED PROPERTIES

• Acid pKa: 11.537268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.783875
• LogD (pH = 7.4): 2.3954444
• Log P: 3.9642313
• Molar Refractivity: 96.6989 cm^3
• Polarizability: 38.287045 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Mechanism of Action: Nicotinic and selective muscarinic M 1 -receptor antagonist; Parasympatholytic

Product Information

• Application(s): Spasmolytic, anticholinergic agent; Used in combination therapies as a prophylactic against organophosphate poisoning