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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; 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:
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
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