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Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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Metoclopramide
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
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 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