
IUPAC name
2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide
SMILES
CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
Compound class
Antihypertensive Agents; Sympathomimetics; Adrenergic beta-Antagonists; Cardiovascular System; Beta Blocking Agents; Beta Blocking Agents and Thiazides; Alpha and Beta Blocking Agents; Alpha and Beta Blocking Agents and Thiazides; CYP2D6 Inducers; CYP2D6 Inducers (strong);
Therapeutic area
For the management of hypertension (alone or in combination with other classes of antihypertensive agents), as well as chronic stable angina pectoris and sympathetic overactivity syndrome associated with severe tetanus. Labetalol is used parenterally for immediate reduction in blood pressure in severe hypertension or in hypertensive crises when considered an emergency, for the control of blood pressure in patients with pheochromocytoma and pregnant women with preeclampsia, and to produce controlled hypotension during anesthesia to reduce bleeding resulting from surgical procedures.
Common name
Labetalol
IUPAC name
2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide
SMILES
CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
INCHI
InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)
FORMULA
C19H24N2O3

Common name
Labetalol
IUPAC name
2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide
Molecular weight
328.405
clogP
2.723
clogS
-3.868
HBond Acceptor
3
HBond Donor
5
Total Polar Surface Area
95.58
Number of Rings
2
Rotatable Bond
8
Drug ID | Common name | Structure CAS | SMILE | Frequency |
---|---|---|---|---|
FDBF00003 | formamide |
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C(=O)N | 0.1240 |
FDBF00007 | propane |
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C(C)C | 0.2412 |
FDBF00040 | ethanamine |
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CCN | 0.0677 |
FDBF00041 | ethanol |
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CCO | 0.1474 |
FDBF00217 | 2-(isopropylamino)ethanol |
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C(NC(C)C)CO | 0.0086 |
FDBF00729 | 2-(ethylamino)ethanol |
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N(CCO)CC | 0.0065 |
FDBF00793 | 4-(hydroxymethyl)phenol |
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Oc1ccc(cc1)CO | 0.0038 |
FDBF01333 | 4-[(1R)-1-hydroxyethyl]phenol |
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CC(O)c1ccc(cc1)O | 0.0010 |
FDBF01336 | (2S)-4-phenylbutan-2-amine |
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c1(ccccc1)CCC(N)C | 0.0003 |