chempirical

Metoclopramide monohydrochloride monohydrate

C14H25Cl2N3O3CAS 54143-57-6354.27 g/mol

Open in Covalent MOL file
NNHOClNH2OHClH2O
Aryl halideEtherPrimary amineTertiary amine

Properties

Molecular formula
C14H25Cl2N3O3
Molar mass
354.27 g/mol
Exact mass
353.1273 Da
logP
2.17Crippen estimate
Polar surface area
102.6 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
7

Identifiers

CAS number
54143-57-6
SMILES
CCN(CC)CCN=C(O)c1cc(Cl)c(N)cc1OC.Cl.O
InChIKey
KJBLQGHJOCAOJP-UHFFFAOYSA-N
InChI
InChI=1S/C14H22ClN3O2.ClH.H2O/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);1H;1H2

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Names and synonyms

2 names
  • Benzamide, 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxy-, hydrochloride, hydrate (1:1:1)
  • Benzamide, 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxy-, monohydrochloride, monohydrate

Work with Metoclopramide monohydrochloride monohydrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Metoclopramide hydrochloride7232-21-594 % similar Metoclopramide364-62-588 % similar Tiapride hydrochloride51012-33-055 % similar Tiapride51012-32-950 % similar 4-Amino-5-chloro-2-methoxybenzoic acid7206-70-446 % similar Clebopride hydrogen malate57645-91-741 % similar Mosapride112885-41-340 % similar Cisapride81098-60-440 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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