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Molecule
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
Identifiers
CAS Registry Number
57808-66-9
SMILES
Oc1nc2ccccc2n1CCCN1CCC(n2c(O)nc3cc(Cl)ccc32)CC1
InChI Key
FGXWKSZFVQUSTL-UHFFFAOYSA-N
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)
Names and Synonyms
- Domperidone Common Name
- Motillium Synonym
- Motinorm costi Synonym
- Nomit Synonym
- Domperi 10 DT Synonym
- Domcolic Synonym
- 2H-Benzimidazol-2-one, 5-chloro-1-[1-[3-(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl]-4-piperidinyl]-1,3-dihydro- Synonym
- 5-Chloro-1-[1-[3-(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl]-4-piperidinyl]-1,3-dihydro-2H-benzimidazol-2-one Synonym
- Domperidone Synonym
- Motilium Synonym
- KW 5338 Synonym
- R 33812 Synonym
- Nauzelin Synonym
- Nauzelin Ds Synonym
- Mod Synonym
- Peridys Synonym
- Gastronorm Synonym
- Euciton Synonym
- Peridon Synonym
- Evoxin Synonym
- NSC 299589 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 425.92 g/mol | CAS Common Chemistry |
| 425.92000000000013 g/mol | RDKit | |
| 426.925 g/mol | chempirical lib | |
| 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 |
| 5 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 79.34 Ų | RDKit |
| 83.2 Ų | chempirical lib | |
| LogP | 4.177800000000003 | RDKit |
| 4.1778 | RDKit | |
| Molar Refractivity | 117.13360000000002 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| Exact Mass | 425.161852688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 425.92 g/mol. Edit any field — others recompute live.
