Metabolite N-Acetyl-N-desmethyldiphenhydramine
- Name
- N-Acetyl-N-desmethyldiphenhydramine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 269.344
Monoisotopic: 269.141578856 - Chemical Formula
- C17H19NO2
- InChI Key
- AWIPIKYVEVPPRS-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H19NO2/c1-14(19)18-12-13-20-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17H,12-13H2,1H3,(H,18,19)
- IUPAC Name
- N-[2-(diphenylmethoxy)ethyl]acetamide
- SMILES
- CC(=O)NCCOC(C1=CC=CC=C1)C1=CC=CC=C1
- Reactions
- Diphenhydramine N-Desmethyldiphenhydramine
- N-Desmethyldiphenhydramine N,N-Didesmethyldiphenhydramine
- N,N-Didesmethyldiphenhydramine Diphenylmethoxyacetic acid and N-Acetyl-N-desmethyldiphenhydramine
- N-Desmethyldiphenhydramine N,N-Didesmethyldiphenhydramine
- Diphenhydramine N-Desmethyldiphenhydramine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 158.83156 predictedDeepCCS 1.0 (2019) [M+H]+ 161.18956 predictedDeepCCS 1.0 (2019) [M+Na]+ 167.2827 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.011 mg/mL ALOGPS logP 2.88 ALOGPS logP 2.66 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 15.86 Chemaxon pKa (Strongest Basic) -1.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 38.33 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 79.3 m3·mol-1 Chemaxon Polarizability 30.18 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon