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Molecule
Prucalopride
CAS: 179474-81-8 · C18H26ClN3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 179474-81-8
- Molecular Formula
- C18H26ClN3O3
- Molecular Mass
- 367.88 g/mol
Identifiers
CAS Registry Number
179474-81-8
SMILES
COCCCN1CCC(N=C(O)c2cc(Cl)c(N)c3c2OCC3)CC1
InChI Key
ZPMNHBXQOOVQJL-UHFFFAOYSA-N
InChI
InChI=1S/C18H26ClN3O3/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14/h11-12H,2-10,20H2,1H3,(H,21,23)
Names and Synonyms
- Prucalopride Synonym
- 7-Benzofurancarboxamide, 4-amino-5-chloro-2,3-dihydro-N-[1-(3-methoxypropyl)-4-piperidinyl]- Synonym
- 4-Amino-5-chloro-2,3-dihydro-N-[1-(3-methoxypropyl)-4-piperidinyl]-7-benzofurancarboxamide Synonym
- Prucalopride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 367.88 g/mol | CAS Common Chemistry |
| 367.8770000000003 g/mol | RDKit | |
| 367.877 g/mol | RDKit | |
| 367.874 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1CCN(CCCOC)CC1)C2=CC(Cl)=C(N)C3=C2OCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H26ClN3O3/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14/h11-12H,2-10,20H2,1H3,(H,21,23) | CAS Common Chemistry |
| InChI Key | InChIKey=ZPMNHBXQOOVQJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Prucalopride | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.31 Ų | RDKit |
| 80.08 Ų | chempirical lib | |
| LogP | 2.662600000000001 | RDKit |
| 2.6626 | RDKit | |
| Molar Refractivity | 100.18420000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6111 | RDKit |
| 0.61 | chempirical lib | |
| Exact Mass | 367.166269372 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
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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.
External Resources
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MW = 367.88 g/mol. Edit any field — others recompute live.
