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Domperidone
CAS: 57808-66-9 | C22H24ClN5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57808-66-9
Molecular Formula:
C22H24ClN5O2
Molecular Mass:
425.92 g/mol
Names and Synonyms:
Domperidone
Motillium
Motinorm costi
Nomit
Domperi 10 DT
Domcolic
2H-Benzimidazol-2-one, 5-chloro-1-[1-[3-(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl]-4-piperidinyl]-1,3-dihydro-
5-Chloro-1-[1-[3-(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl]-4-piperidinyl]-1,3-dihydro-2H-benzimidazol-2-one
Domperidone
Motilium
KW 5338
R 33812
Nauzelin
Nauzelin Ds
Mod
Peridys
Gastronorm
Euciton
Peridon
Evoxin
NSC 299589
Identifiers:
SMILES:
Oc1nc2ccccc2n1CCCN1CCC(n2c(O)nc3cc(Cl)ccc32)CC1
InChI:
InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)
Key Properties
Melting Point
242.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 425.92 g/mol | CAS Common Chemistry |
| 425.92000000000013 g/mol | RDKit | |
| 425.161852688 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=2C=CC=CC2N1CCCN3CCC(N4C(=O)NC5=CC(Cl)=CC=C54)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30) | CAS Common Chemistry |
| InChI Key | InChIKey=FGXWKSZFVQUSTL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 242.5 °C | CAS Common Chemistry |
| Name | Domperidone | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 79.34 Ų | RDKit |
| LogP | 4.177800000000003 | RDKit |
| Molar Refractivity | 117.13360000000002 | RDKit |
