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Molecule
Celiprolol
CAS: 56980-93-9 · C20H33N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 56980-93-9
- Molecular Formula
- C20H33N3O4
- Molecular Mass
- 379.50 g/mol
Identifiers
CAS Registry Number
56980-93-9
SMILES
CCN(CC)C(O)=Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1
InChI Key
JOATXPAWOHTVSZ-UHFFFAOYSA-N
InChI
InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)
Names and Synonyms
- Celiprolol Synonym
- Urea, N′-[3-acetyl-4-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]phenyl]-N,N-diethyl- Synonym
- N′-[3-Acetyl-4-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]phenyl]-N,N-diethylurea Synonym
- Celiprolol Synonym
- Selectol Synonym
- dl-Celiprolol Synonym
- (R,S)-Celiprolol Synonym
- (±)-Celiprolol Synonym
- DL-Celiprolol Synonym
- Racemic Celiprolol Synonym
- 1-[3-Acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3,3-diethylurea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 379.50 g/mol | CAS Common Chemistry |
| 379.5010000000002 g/mol | RDKit | |
| 379.501 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(=O)C)N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) | CAS Common Chemistry |
| InChI Key | InChIKey=JOATXPAWOHTVSZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110-112 °C | CAS Common Chemistry |
| Name | Celiprolol | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 94.39000000000001 Ų | RDKit |
| 94.39 Ų | RDKit | |
| 94.16 Ų | chempirical lib | |
| LogP | 2.904300000000001 | RDKit |
| 2.9043 | RDKit | |
| Molar Refractivity | 108.34880000000008 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 379.247106536 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
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MW = 379.50 g/mol. Edit any field — others recompute live.
