Basic information
- CAS
57645-49-5- Standard SMILES
COc1cc(N)c(Cl)cc1C(=O)NC1CCNCC1- InChIKey
RUQHFNWNPDBISK-UHFFFAOYSA-N- Molecular formula
- C13H18ClN3O2
- Average molar mass
- 283.75 g/mol
- Monoisotopic mass
- 283.1087545
Overview
metabolite of clebopride; RN given refers to parent cpd; structure in first source
Names & identifiers
- Preferred name
- Desbenzylclebopride
- IUPAC
- 4-amino-5-chloro-2-methoxy-N-piperidin-4-ylbenzamide
- English name
- 4-Amino-5-chloro-2-methoxy-N-piperidin-4-yl-benzamide
- Molecular formula
- C13H18ClN3O2
- Molecular weight
- 283.75
Names & synonyms
57645-49-5DesbenzylcleboprideDTXSID8020634158G8K47MR94-Amino-5-chloro-2-methoxy-N-4-piperidinylbenzamideRefChem:132137DTXCID801288324-AMINO-5-CHLORO-2-METHOXY-N-PIPERIDIN-4-YL-BENZAMIDE4-amino-5-chloro-2-methoxy-N-(piperidin-4-yl)benzamide4-amino-5-chloro-2-methoxy-N-piperidin-4-ylbenzamideCHEMBL541969Desbenzyl clebopride
Show more names
N-(4-Piperidinyl)-2-methoxy-4-amino-5-chlorobenzamide
BRN 04828034-Amino-5-chloro-2-methoxy-N-(4-piperidyl)benzamideSCHEMBL593226BENZAMIDE, 4-AMINO-5-CHLORO-2-METHOXY-N-(4-PIPERIDYL)-BDBM50414664Benzamide, 4-amino-5-chloro-2-methoxy-N-4-piperidinyl-Benzamide, 4-amino-5-chloro-2-methoxy-N-(4-piperidinyl)-
Database identifiers
- CAS
57645-49-5- PubChem CID
- 42499
- DTXSID
DTXSID80206341- ChEMBL
CHEMBL541969- UNII
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 76.4 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 310
Physicochemical properties
- Boiling point
- 440.9 · 440.9±45.0 °C(Predicted)
- Density
- 1.3077 · 1.3077 (rough estimate)
- refractive index
- 1.527 · 1.5270 (estimate)
- pka
- 13.68 · 13.68±0.20(Predicted)
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers1 total
APAC Pharmaceutical, LLC[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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