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Mosapride
CAS: 112885-41-3 | C21H25ClFN3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112885-41-3
Molecular Formula:
C21H25ClFN3O3
Molecular Mass:
421.90 g/mol
Names and Synonyms:
Mosapride
Benzamide, 4-amino-5-chloro-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl]-2-morpholinyl]methyl]-
4-Amino-5-chloro-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl]-2-morpholinyl]methyl]benzamide
Mosapride
Moza
4-Amino-5-chloro-2-ethoxy-N-[[4-(4-fluorobenzyl)-2-morpholinyl]methyl]benzamide
Identifiers:
SMILES:
CCOc1cc(N)c(Cl)cc1C(O)=NCC1CN(Cc2ccc(F)cc2)CCO1
InChI:
InChI=1S/C21H25ClFN3O3/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27)
Key Properties
Melting Point
151-153 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 | 421.90 g/mol | CAS Common Chemistry |
| 421.9000000000002 g/mol | RDKit | |
| 421.15684756 g/mol | RDKit | |
| Canonical SMILES | O=C(NCC1OCCN(CC2=CC=C(F)C=C2)C1)C=3C=C(Cl)C(N)=CC3OCC | CAS Common Chemistry |
| InChI | InChI=1S/C21H25ClFN3O3/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27) | CAS Common Chemistry |
| InChI Key | InChIKey=YPELFRMCRYSPKZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 151-153 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Mosapride | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 80.31 Ų | RDKit |
| LogP | 3.665600000000003 | RDKit |
| Molar Refractivity | 112.48320000000002 | RDKit |
