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Molecule
Cisapride
CAS: 81098-60-4 · C23H29ClFN3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 81098-60-4
- Molecular Formula
- C23H29ClFN3O4
- Molecular Mass
- 465.95 g/mol
Identifiers
CAS Registry Number
81098-60-4
SMILES
COc1cc(N)c(Cl)cc1C(O)=N[C@H]1CCN(CCCOc2ccc(F)cc2)C[C@H]1OC
InChI Key
DCSUBABJRXZOMT-HJWBXKIQNA-N
InChI
InChI=1/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22+/s2
Names and Synonyms
- Cisapride Synonym
- Benzamide, 4-amino-5-chloro-N-[(3R,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl]-2-methoxy-, rel- Synonym
- Benzamide, 4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl]-2-methoxy-, cis- Synonym
- rel-4-Amino-5-chloro-N-[(3R,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl]-2-methoxybenzamide Synonym
- Cisapride Synonym
- R 51619 Synonym
- Propulsid Synonym
- Acenalin Synonym
- (±)-Cisapride Synonym
- T 1341 Synonym
- Prepulsid Synonym
- cis-2-Methoxy-4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl]benzamide Synonym
- Propulsin Synonym
- Alimix Synonym
- Risamal Synonym
- Cipril Synonym
- Coordinax Synonym
- Cisad Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 465.95 g/mol | CAS Common Chemistry |
| 465.9530000000003 g/mol | RDKit | |
| 465.953 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1CCN(CCCOC2=CC=C(F)C=C2)CC1OC)C=3C=C(Cl)C(N)=CC3OC | CAS Common Chemistry |
| InChI | InChI=1/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22+/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=DCSUBABJRXZOMT-HJWBXKIQNA-N | CAS Common Chemistry |
| Melting Point | 109.8 °C | CAS Common Chemistry |
| Name | Cisapride | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 89.54 Ų | RDKit |
| 89.31 Ų | chempirical lib | |
| LogP | 3.9329000000000036 | RDKit |
| 3.9329 | RDKit | |
| Molar Refractivity | 123.73620000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4348 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 465.183062308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| 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.
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MW = 465.95 g/mol. Edit any field — others recompute live.
