Metabolite N-desethyloxybutynin
- Name
- N-desethyloxybutynin
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 8809SNK4F7
- CAS number
- Not Available
- Weight
- Average: 329.4333
Monoisotopic: 329.199093735 - Chemical Formula
- C20H27NO3
- InChI Key
- SNIBJKHIKIIGPR-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H27NO3/c1-2-21-15-9-10-16-24-19(22)20(23,17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3,5-6,11-12,18,21,23H,2,4,7-8,13-16H2,1H3
- IUPAC Name
- 4-(ethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate
- SMILES
- CCNCC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1
- Reactions
- Oxybutynin N-desethyloxybutynin
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 185.3461374 predictedDarkChem Lite v0.1.0 [M-H]- 172.92606 predictedDeepCCS 1.0 (2019) [M+H]+ 185.8188374 predictedDarkChem Lite v0.1.0 [M+H]+ 175.28406 predictedDeepCCS 1.0 (2019) [M+Na]+ 185.1509374 predictedDarkChem Lite v0.1.0 [M+Na]+ 181.37721 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061042
- ChemSpider
- 117831
- ChEBI
- 174441
- ChEMBL
- CHEMBL3544785
- Predicted Properties
Property Value Source Water Solubility 0.00971 mg/mL ALOGPS logP 3.57 ALOGPS logP 3.7 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 11.53 Chemaxon pKa (Strongest Basic) 9.14 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 58.56 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 95.22 m3·mol-1 Chemaxon Polarizability 37.7 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon