Back to Search
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
Names and Synonyms:
Cisapride
Benzamide, 4-amino-5-chloro-N-[(3R,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl]-2-methoxy-, rel-
Benzamide, 4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl]-2-methoxy-, cis-
rel-4-Amino-5-chloro-N-[(3R,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl]-2-methoxybenzamide
Cisapride
R 51619
Propulsid
Acenalin
(±)-Cisapride
T 1341
Prepulsid
cis-2-Methoxy-4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl]benzamide
Propulsin
Alimix
Risamal
Cipril
Coordinax
Cisad
Identifiers:
SMILES:
COc1cc(N)c(Cl)cc1C(O)=N[C@H]1CCN(CCCOc2ccc(F)cc2)C[C@H]1OC
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
Key Properties
Melting Point
109.8 °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 | 465.95 g/mol | CAS Common Chemistry |
| 465.9530000000003 g/mol | RDKit | |
| 465.183062308 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 |
| LogP | 3.9329000000000036 | RDKit |
| Molar Refractivity | 123.73620000000003 | RDKit |
