BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules 		Member of WWPDB

Metoclopramide

Metoclopramide bmse000779 - Data

Metoclopramide synonyms

Metoclopramide; Reglan; Elieten; Clopra; Terperan; Maxolon; Clopra-"Yellow"; 4-Amino-5-chloro-N-(2-diethylamino-ethyl)-2-methoxy-benzamide (metoclopramide); 1,5-Dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one; 4-Amino-5-chloro-N-(2-diethylamino-ethyl)-2-methoxy-benzamide(Metoclopramide); 4-amino-5-chloro-N-(2-(diethylamino)ethyl)-2-methoxybenzamide

Wikipedia:

Graphical representations:

Metoclopramide image

Molecular Formula: C14 H22 N3 O2 Cl

Natural Isotopic Abundance Mass: 299.79638

Mono-Isotopic Molecular Masses:

  • C12N14: 299.140054676
  • C13N14: 313.1870224052
  • C12N15: 302.1311593556
  • C13N15: 316.1781270848

InCHi String:

canonical and isomeric SMILES: CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl

PUBCHEM iupac NAME: PUBCHEM iupac CAS NAME
4-amino-5-chloro-N-(2-diethylaminoethyl)-2-methoxybenzamide

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME
4-amino-5-chloro-N-(2-diethylaminoethyl)-2-methoxy-benzamide

PUBCHEM iupac SYSTEMATIC NAME
4-azanyl-5-chloranyl-N-(2-diethylaminoethyl)-2-methoxy-benzamide

PubChem Substance (SID):   111677904   92308812   10367155
PubChem Compound (CID):   4168
KEGG: Compound ID   D00726
CAS Registry IDs:   364-62-5
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   ICCB-Longwood/NSRB Screening Facility, Harvard Medical School HMS2089G16   ChEBI CHEBI:107736   ChemSpider 13853004   NIST Chemistry WebBook 2725755750   NIST 2725755750   ChEMBL CHEMBL86

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.