Back to Search
Molecule
Imidapril
CAS: 89371-37-9 · C20H27N3O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 89371-37-9
- Molecular Formula
- C20H27N3O6
- Molecular Mass
- 405.45 g/mol
Identifiers
CAS Registry Number
89371-37-9
SMILES
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
InChI Key
KLZWOWYOHUKJIG-BPUTZDHNSA-N
InChI
InChI=1S/C20H27N3O6/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26)/t13-,15-,16-/m0/s1
Names and Synonyms
- Imidapril Synonym
- 4-Imidazolidinecarboxylic acid, 3-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1-methyl-2-oxo-, (4S)- Synonym
- 4-Imidazolidinecarboxylic acid, 3-[2-[[1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1-methyl-2-oxo-, [4S-[3[R*(R*)],4R*]]- Synonym
- (4S)-3-[(2S)-2-[[(1S)-1-(Ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1-methyl-2-oxo-4-imidazolidinecarboxylic acid Synonym
- Imidapril Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 405.45 g/mol | CAS Common Chemistry |
| 405.45100000000025 g/mol | RDKit | |
| 405.451 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1N(C(=O)N(C)C1)C(=O)C(NC(C(=O)OCC)CCC=2C=CC=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H27N3O6/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26)/t13-,15-,16-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KLZWOWYOHUKJIG-BPUTZDHNSA-N | CAS Common Chemistry |
| Melting Point | 139-140 °C | CAS Common Chemistry |
| Name | Imidapril | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 116.25000000000001 Ų | RDKit |
| 116.25 Ų | RDKit | |
| 115.79 Ų | chempirical lib | |
| LogP | 0.8762000000000008 | RDKit |
| 0.8762 | RDKit | |
| Molar Refractivity | 104.07750000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 405.189985584 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 405.45 g/mol. Edit any field — others recompute live.
