IUPAC name
1-{3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}-3,3-diethylurea
SMILES
CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
Compound class
Antihypertensive Agents; Sympathomimetics; Adrenergic beta-1 Receptor Antagonists; Anti-Arrhythmia Agents; Vasodilator Agents; Cardiovascular System; Beta Blocking Agents, Selective; Beta Blocking Agents; CYP3A4 Inhibitors; Beta2 Agonists;
Therapeutic area
Celiprolol is indicated for the management of mild to moderate hypertension and effort-induced angina pectoris.
Common name
Celiprolol
IUPAC name
1-{3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}-3,3-diethylurea
SMILES
CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
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)
FORMULA
C20H33N3O4
Common name
Celiprolol
IUPAC name
1-{3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}-3,3-diethylurea
Molecular weight
379.494
clogP
2.415
clogS
-4.425
HBond Acceptor
4
HBond Donor
3
Total Polar Surface Area
90.9
Number of Rings
1
Rotatable Bond
11
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00042 | propan-2-ol |
|
CC(O)C | 0.0278 |
| FDBF00098 | acetaldehyde |
|
CC=O | 0.0182 |
| FDBF00120 | ethylurea |
|
CCNC(=O)N | 0.0014 |
| FDBF00220 | (2R)-1-phenoxypropan-2-ol |
|
CC(COc1ccccc1)O | 0.0045 |
| FDBF00815 | 2-(tert-butylamino)ethanol |
|
C(CO)NC(C)(C)C | 0.0048 |
| FDBF00816 | (2S)-1-(tert-butylamino)propan-2-ol |
|
C(C(C)O)NC(C)(C)C | 0.0010 |
| FDBF01469 | 1-phenylethanone |
|
c1(ccccc1)C(=O)C | 0.0031 |
| FDBF02681 | 1-(2-hydroxyphenyl)ethanone |
|
c1(c(cccc1)O)C(=O)C | 0.0014 |
| FDBF02684 | 1-(2-methoxyphenyl)ethanone |
|
c1(c(cccc1)OC)C(=O)C | 0.0010 |
