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Molecule
Acebutolol
CAS: 37517-30-9 · C18H28N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 37517-30-9
- Molecular Formula
- C18H28N2O4
- Molecular Mass
- 336.43 g/mol
Identifiers
CAS Registry Number
37517-30-9
SMILES
CCCC(O)=Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1
InChI Key
GOEMGAFJFRBGGG-UHFFFAOYSA-N
InChI
InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
Names and Synonyms
- Acebutolol Common Name
- Butanamide, N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]- Synonym
- Butanamide, N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]-, (±)- Synonym
- N-[3-Acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]butanamide Synonym
- Acebutolol Synonym
- (±)-Acebutolol Synonym
- dl-Acebutolol Synonym
- Neptal Synonym
- Prent Synonym
- Monitan Synonym
- (RS)-Acebutolol Synonym
- Acecor Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 336.43 g/mol | CAS Common Chemistry |
| 336.4320000000001 g/mol | RDKit | |
| 336.432 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(OCC(O)CNC(C)C)C(=C1)C(=O)C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) | CAS Common Chemistry |
| InChI Key | InChIKey=GOEMGAFJFRBGGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119-123 °C | CAS Common Chemistry |
| Name | Acebutolol | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 91.15 Ų | RDKit |
| LogP | 3.0150000000000015 | RDKit |
| 3.015 | RDKit | |
| Molar Refractivity | 95.71880000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 336.204907376 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| 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 = 336.43 g/mol. Edit any field — others recompute live.
