IUPAC name
methyl 3-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)propanoate
SMILES
COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
Compound class
Adrenergic beta-1 Receptor Antagonists; Cardiovascular System; Beta Blocking Agents, Selective; Beta Blocking Agents;
Therapeutic area
For the rapid control of ventricular rate in patients with atrial fibrillation or atrial flutter in perioperative, postoperative, or other emergent circumstances where short term control of ventricular rate with a short-acting agent is desirable. Also used in noncompensatory sinus tachycardia where the rapid heart rate requires specific intervention.
Common name
Esmolol
IUPAC name
methyl 3-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)propanoate
SMILES
COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
INCHI
InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3
FORMULA
C16H25NO4
Common name
Esmolol
IUPAC name
methyl 3-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)propanoate
Molecular weight
295.374
clogP
2.720
clogS
-3.568
HBond Acceptor
4
HBond Donor
2
Total Polar Surface Area
67.79
Number of Rings
1
Rotatable Bond
10
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00006 | phenol |
|
c1ccc(cc1)O | 0.0897 |
| FDBF00023 | toluene |
|
c1(ccccc1)C | 0.1268 |
| FDBF00208 | propan-2-amine |
|
CC(N)C | 0.0210 |
| FDBF00211 | anisole |
|
COc1ccccc1 | 0.0423 |
| FDBF00212 | N-methylpropan-2-amine |
|
CNC(C)C | 0.0158 |
| FDBF00215 | 2-phenoxyethanol |
|
C(Oc1ccccc1)CO | 0.0072 |
| FDBF00222 | 1-ethyl-4-methoxy-benzene |
|
COc1ccc(cc1)CC | 0.0038 |
