Desethylmetoclopramide
Basic information
- CAS
27260-19-1- Standard SMILES
CCNCCNC(=O)c1cc(Cl)c(N)cc1OC- InChIKey
RTQMQUZXBADBGJ-UHFFFAOYSA-N- Molecular formula
- C12H18ClN3O2
- Average molar mass
- 271.74 g/mol
- Monoisotopic mass
- 271.1087545
Names & identifiers
- Preferred name
- Desethylmetoclopramide
- IUPAC
- 4-amino-5-chloro-N-[2-(ethylamino)ethyl]-2-methoxybenzamide
- English name
- N-Desethyl MetoclopraMide
- Molecular formula
- C12H18ClN3O2
- Molecular weight
- 271.74
Names & synonyms
27260-19-1Desethylmetoclopramide44O5BC8E9J4-Amino-5-chloro-N-(2-(ethylamino)ethyl)-o-anisamideBenzamide, 4-amino-5-chloro-N-(2-(ethylamino)ethyl)-2-methoxy-DTXSID50181712RefChem:1083178DTXCID90104203N-Desethyl Metoclopramide4-amino-5-chloro-N-[2-(ethylamino)ethyl]-2-methoxybenzamide4-Amino-5-chloro-N-(2-(ethylamino)ethyl)-2-methoxybenzamideMonoethyl metoclopramide
Show more names
N-deethylmetoclopramideMetoclopramide Impurity 9Metoclopramide Impurity 8Metoclopramide N-DesethylMetoclopramide impurity 05Metoclopramide Hydrochloride Impurity I4-acetamido-5-chloro-2-hydroxybenzoic acid4-AMino-5-chloro-N-[2-(ethylaMino)ethyl]-o-anisaMideN-(EthylaMinoethyl)-2-Methoxy-4-aMino-5-chlorobenzaMide
DeetilmetoclopramideDeetilmetoclopramide [Italian]Deetilato metoclopramideDeetilato metoclopramide [Italian]BRN 2850460MDMCP4-Amino-5-chloro-N-(2-ethylaminoethyl)-2-methoxybenzamidestarbld0038633
Database identifiers
- CAS
27260-19-1- PubChem CID
- 33761
- DTXSID
DTXSID50181712- ChEMBL
CHEMBL616- UNII
- 44O5BC8E9J
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 76.4 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 266
Physicochemical properties
- Melting point
- 142 · 142-143 °C
- Boiling point
- 414.5 · 414.5±45.0 °C(Predicted)
- Density
- 1.3166 · 1.3166 (rough estimate)
- refractive index
- 1.527 · 1.5270 (estimate)
- storage temp.
- 2 · 2-8°C, protect from light
- pka
- 14.28 · 14.28±0.46(Predicted)
- Appearance
- Off-white to light yellow Solid
- FDA UNII
- 44 O5BC8E9J · 44O5BC8E9J
Chemistry & industry
Pharmacology
Metabolism/MetabolitesMonodeethylmetoclopramide is a known human metabolite of metoclopramide.
Applications
UsesA novel Metoclopramide (M338685) metabolite in humans.
Upstream & downstream products
Upstream raw materials
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Related reactions
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Compound notes
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