N-{3-Acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}-N-tert-butylcarbamimidic acid
Basic information
- CAS
57471-01-9- Standard SMILES
CC(=O)c1cc(N(C(N)=O)C(C)(C)C)ccc1OCC(O)CNC(C)(C)C- InChIKey
UDEVMEWLWWQNCU-UHFFFAOYSA-N- Molecular formula
- C20H33N3O4
- Average molar mass
- 379.5 g/mol
- Monoisotopic mass
- 379.24710654
Names & identifiers
- Preferred name
- N-{3-Acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}-N-tert-butylcarbamimidic acid
- IUPAC
- 1-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1-tert-butylurea
- English name
- N 111
- Molecular formula
- C20H33N3O4
- Molecular weight
- 379.49
Names & synonyms
DTXSID80973006N-{3-Acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}-N-tert-butylcarbamimidic acidN 111Celiprolol Impurity CCeliprolol EP Impurity C1-[3-Acetyl-4-[(2RS)-3-[(1,1-dimethCeliprolol hydrochloride impurity CN-Didesethyl, N-tertbutyl CeliprololN-[3-Acetyl-4-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]phenyl]-N'-(1,1-dimethylethyl)ureaUrea, N-[3-acetyl-4-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]phenyl]-N'-(1,1-dimethylethyl)-1-[3-acetyl-4-[(2RS)-3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]phenyl]-3-(1,1-dimethylethyl)urea,
Database identifiers
- CAS
57471-01-9- PubChem CID
- 148807
- DTXSID
DTXSID80973006
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 510
Physicochemical properties
- Boiling point
- 526.2 · 526.2±50.0 °C(Predicted)
- Density
- 1.108 · 1.108±0.06 g/cm3(Predicted)
- pka
- 13.81 · 13.81±0.20(Predicted)
- FDA UNII
- 97 WKI06KTX · 97WKI06KTX
Chemistry & industry
Applications
UsesN-Didesethyl, N-tertbutyl Celiprolol is a derivative of Celiprolol (C254500, HCl salt) which is a cardioselective β1-adrenergic blocker.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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