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Molecule
Enalapril
CAS: 75847-73-3 · C20H28N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 75847-73-3
- Molecular Formula
- C20H28N2O5
- Molecular Mass
- 376.45 g/mol
Identifiers
CAS Registry Number
75847-73-3
SMILES
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChI Key
GBXSMTUPTTWBMN-XIRDDKMYSA-N
InChI
InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1
Names and Synonyms
- Enalapril Common Name
- L-Proline, N-[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]-L-alanyl- Synonym
- L-Proline, 1-[N-[1-(ethoxycarbonyl)-3-phenylpropyl]-L-alanyl]-, (S)- Synonym
- N-[(1S)-1-(Ethoxycarbonyl)-3-phenylpropyl]-L-alanyl-L-proline Synonym
- Enalapril Synonym
- Enarenal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 376.45 g/mol | CAS Common Chemistry |
| 376.45300000000026 g/mol | RDKit | |
| 376.453 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1N(C(=O)C(NC(C(=O)OCC)CCC=2C=CC=CC2)C)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GBXSMTUPTTWBMN-XIRDDKMYSA-N | CAS Common Chemistry |
| Melting Point | 143-144 °C | CAS Common Chemistry |
| Name | Enalapril | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.94000000000001 Ų | RDKit |
| 95.94 Ų | RDKit | |
| 95.71 Ų | chempirical lib | |
| LogP | 1.6046 | RDKit |
| Molar Refractivity | 100.15250000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.55 | RDKit |
| Exact Mass | 376.19982199599997 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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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 = 376.45 g/mol. Edit any field — others recompute live.
