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

Graphical representations:

Metoclopramide image

View large 3D structure

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: InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)

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.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773