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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
Names and Synonyms:
Acebutolol
Butanamide, N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]-
Butanamide, N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]-, (±)-
N-[3-Acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]butanamide
Acebutolol
(±)-Acebutolol
dl-Acebutolol
Neptal
Prent
Monitan
(RS)-Acebutolol
Acecor
Identifiers:
SMILES:
CCCC(O)=Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1
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)
Key Properties
Melting Point
119-123 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 336.43 g/mol | CAS Common Chemistry |
| 336.4320000000001 g/mol | RDKit | |
| 336.204907376 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 |
| Molar Refractivity | 95.71880000000006 | RDKit |
