Molecular Identity
Celiprolol
3-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1,1-diethylurea
PubChem CID: 2663
3-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1,1-diethylurea is an aromatic ketone.
2D Structure
Properties
C20H33N3O4
Molecular Formula
379.50
Molecular Weight
g/mol
379.2471
Exact Mass
Da
1.9
XLogP
Drug-like (Lipinski: < 5)
90.9
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
5
H-Bond Acceptors
474
Complexity
SMILES
Canonical SMILES
SMILES: CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)CIsomeric SMILES
SMILES: CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)CSynonyms(20)
celiprolol56980-93-9CeliprololumCeliprolol PCHUL/1677RHC-5320AACER002 FREE BASEDRB57K47QCACER-002 FREE BASEDTXSID3020259ST1396N'-(3-Acetyl-4-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)phenyl)-N,N-diethylureaUrea, N'-(3-acetyl-4-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)phenyl)-N,N-diethyl-1-{3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}-3,3-diethylurea1-(3-acetyl-4-(3-(tert-butylamino)-2-hydroxypropoxy)phenyl)-3,3-diethylurea
Data from PubChem (NCBI)
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Drug Network
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