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Molecule
Benazepril
CAS: 86541-75-5 · C24H28N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 86541-75-5
- Molecular Formula
- C24H28N2O5
- Molecular Mass
- 424.50 g/mol
Identifiers
CAS Registry Number
86541-75-5
SMILES
CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
InChI Key
XPCFTKFZXHTYIP-PMACEKPBSA-N
InChI
InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/t19-,20-/m0/s1
Names and Synonyms
- Benazepril Common Name
- 1H-1-Benzazepine-1-acetic acid, 3-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-2,3,4,5-tetrahydro-2-oxo-, (3S)- Synonym
- 1H-1-Benzazepine-1-acetic acid, 3-[[1-(ethoxycarbonyl)-3-phenylpropyl]amino]-2,3,4,5-tetrahydro-2-oxo-, [S-(R*,R*)]- Synonym
- (3S)-3-[[(1S)-1-(Ethoxycarbonyl)-3-phenylpropyl]amino]-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepine-1-acetic acid Synonym
- Benazepril Synonym
- Cibacen WS Synonym
- Benapril Synonym
- Cibacen Synonym
- Briem Synonym
- Cibacene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 424.50 g/mol | CAS Common Chemistry |
| 424.49700000000024 g/mol | RDKit | |
| 424.497 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CN1C(=O)C(NC(C(=O)OCC)CCC=2C=CC=CC2)CCC=3C=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/t19-,20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XPCFTKFZXHTYIP-PMACEKPBSA-N | CAS Common Chemistry |
| Melting Point | 148.5 °C | CAS Common Chemistry |
| Name | Benazepril | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 95.94 Ų | RDKit |
| 95.71 Ų | chempirical lib | |
| LogP | 2.5731 | RDKit |
| Molar Refractivity | 116.8595000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 424.19982199599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 424.50 g/mol. Edit any field — others recompute live.
