Metabolite Monodeethylmetoclopramide
- Name
- Monodeethylmetoclopramide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 467.77
Monoisotopic: 467.0846663 - Chemical Formula
- C16H17ClF7N3O3
- InChI Key
- PAACMXKLSOMBNB-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H17ClF7N3O3/c1-3-25-4-5-26-12(28)8-6-9(17)10(7-11(8)30-2)27-13(29)14(18,19)15(20,21)16(22,23)24/h6-7,25H,3-5H2,1-2H3,(H,26,28)(H,27,29)
- IUPAC Name
- 5-chloro-N-[2-(ethylamino)ethyl]-4-[(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)amino]-2-methoxybenzene-1-carboximidic acid
- SMILES
- CCNCCN=C(O)C1=C(OC)C=C(N=C(O)C(F)(F)C(F)(F)C(F)(F)F)C(Cl)=C1
- Reactions
- Metoclopramide Monodeethylmetoclopramide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 194.62868 predictedDeepCCS 1.0 (2019) [M+H]+ 196.98665 predictedDeepCCS 1.0 (2019) [M+Na]+ 203.25325 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00216 mg/mL ALOGPS logP 3.7 ALOGPS logP 2.33 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) -4.2 Chemaxon pKa (Strongest Basic) 9.91 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 86.44 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 95.26 m3·mol-1 Chemaxon Polarizability 38.24 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon