Standard Compound Records

Database Entry: cq_04730

2D-Structure

3D-Structure

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Basic Information

Name:Metoclopramide
Synonyms:Metoclopramide;2-Methoxy-4-amino-5-chloro-N,N-dimethylaminoethyl)benzamide;2-Methoxy-5-chloroprocainamide;2576-84-3;364-62-5;4-Amino-5-chloro-2-methoxy-N-(beta-diethylaminoethyl)benzamide;4-Amino-5-chloro-N-(2-(diethylamino)ethyl)-2-methoxybenzamide;4-Amino-5-chloro-N-(2-(diethylamino)ethyl)-o-anisamide;5-Chloro-2-methoxyprocainamide;54143-57-6;7232-21-5;BRN 1884366;Benzamide, 4-amino-5-chloro-N-(2-(diethylamino)ethyl)-2-methoxy- (9CI);DEL 1267;EINECS 206-662-9;Methochlopramide;Metochlopramide;Metoclol;Metoclopramida [INN-Spanish];Metoclopramidum [INN-Latin];Moriperan;N-(Diethylaminoethyl)-2-methoxy-4-amino-5-chlorobenzamide;Plasil;Plasil (pharmaceutical);Primperan;Reliveran;o-Anisamide, 4-amino-5-chloro-N-(2-(diethylamino)ethyl)- (8CI);4-amino-5-chloro-N-(2-diethylaminoethyl)-2-methoxy-benzamide
Molecular Weight:299.79638
Formula:C14H22ClN3O2
CAS:2576-84-3;364-62-5;54143-57-6;7232-21-5
Isomeric SMILES:CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl
Canonical SMILES:CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl
InChI:InChI=1/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)
Experimental Water Solubility:200 mg/L [MERCK (1989)]
Predicted Water Solubility:0.31 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):2.62 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):2.18 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C07868
PubChem SID:152911
PubChem CID:4168
ChemIDplus:000364625
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|metoclopramide|

NMR related

MMCD Experimental_NMR: expnmr_00789 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1H9637N_AN_A1.001N_AN_AN_A
2H10637N_AN_A1.001N_AN_AN_A
3H11637N_AN_A1.001N_AN_AN_A
4H12638N_AN_A1.001N_AN_AN_A
5H13638N_AN_A1.001N_AN_AN_A
6H14638N_AN_A1.001N_AN_AN_A
7H6536N_AN_A3.73N_AN_AN_A
8H7536N_AN_A3.73N_AN_AN_A
9H8536N_AN_A3.73N_AN_AN_A
10H17840N_AN_A2.4N_AN_AN_A
11H18840N_AN_A2.4N_AN_AN_A
12H19841N_AN_A2.4N_AN_AN_A
13H20841N_AN_A2.4N_AN_AN_A
14H15739N_AN_A3.3N_AN_AN_A
15H16739N_AN_A3.3N_AN_AN_A
16H21942N_AN_A2.66N_AN_AN_A
17H22942N_AN_A2.66N_AN_AN_A
18C3291635,31,488129.5N_AN_AN_A
19C3301734,33,599101.0N_AN_AN_A
20C4352229,33,321010109.5N_AN_AN_A
21C4342130,31,261212148.5N_AN_AN_A
22C4332030,35,251313157.5N_AN_AN_A
23C4311829,34,231111117.5N_AN_AN_A
24C4321935,27,241414167.5N_AN_AN_A
25C137249,10,11,401113.3N_AN_AN_A
26C1382412,13,14,412113.3N_AN_AN_A
27C136236,7,8,253355.4N_AN_AN_A
28C2402617,18,37,284449.2N_AN_AN_A
29C2412619,20,38,285449.2N_AN_AN_A
30C2392515,16,42,276637.9N_AN_AN_A
31C2422721,22,39,287752.9N_AN_AN_A
32N261334,1,21616N_AN_AN_AN_A
33N271432,39,31717N_AN_AN_AN_A
34N281540,41,421818N_AN_AN_AN_A
35O2411321919N_AN_AN_AN_A
36O251233,362020N_AN_AN_AN_A
37Cl2310311515N_AN_AN_AN_A
38H4329N_AN_A7.6N_AN_AN_A
39H5430N_AN_A6.09N_AN_AN_A
40H1126N_AN_A5.85N_AN_AN_A
41H2126N_AN_A5.85N_AN_AN_A
42H3227N_AN_A8.56N_AN_AN_A

Mass Spectra related

C12N14 Mass data:299.140054676
C13N14 Mass data:313.187022405
C12N15 Mass data:302.131159356
C13N15 Mass data:316.178127085

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: drug