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1-{3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}-3,3-diethylurea hydrochloride
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ChemBase ID:
163961
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Molecular Formular:
C20H34ClN3O4
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Molecular Mass:
415.95466
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Monoisotopic Mass:
415.22378426
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SMILES and InChIs
SMILES:
c1(c(ccc(c1)NC(=O)N(CC)CC)OCC(CNC(C)(C)C)O)C(=O)C.Cl
Canonical SMILES:
CCN(C(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O)CC.Cl
InChI:
InChI=1S/C20H33N3O4.ClH/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);1H
InChIKey:
VKJHTUVLJYWAEY-UHFFFAOYSA-N
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Cite this record
CBID:163961 http://www.chembase.cn/molecule-163961.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-{3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}-3,3-diethylurea hydrochloride
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IUPAC Traditional name
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Synonyms
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N'-[3-Acetyl-4-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]phenyl]-N,N-diethylurea Hydrochloride
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Celectol
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Corliprol
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NSC 324509
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REV 5320A
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ST 1396
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Selecor
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Celiprolol Hydrochloride
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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13.554427
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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-1.6949553
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LogD (pH = 7.4)
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-0.72177505
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Log P
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1.4975762
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Molar Refractivity
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108.2468 cm3
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Polarizability
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41.324116 Å3
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Polar Surface Area
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90.9 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Mazzo, D.J., et al.: Anal. Profiles Drug Subs., 20, 237 (1991)
- • Meininger, C., et al.: Biochem. J., 349, 353 (1991)
- • Ruan, H., et al.: Diabetes, 51, 1319 (1991)
- • Liao, Y., et al.: Circulation, 110, 692 (1991)
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PATENTS
PATENTS
PubChem Patent
Google Patent