chempirical

Celiprolol

C20H33N3O4CAS 56980-93-9379.50 g/mol

Open in Covalent MOL file
NOHNOOHNHO
AlcoholEtherKetoneSecondary amine

Properties

Molecular formula
C20H33N3O4
Molar mass
379.50 g/mol
Exact mass
379.2471 Da
Melting point
110–112 °C
logP
2.90Crippen estimate
Polar surface area
94.4 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
9

Identifiers

CAS number
56980-93-9
SMILES
CCN(CC)C(O)=Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1
InChIKey
JOATXPAWOHTVSZ-UHFFFAOYSA-N
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)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • Urea, N′-[3-acetyl-4-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]phenyl]-N,N-diethyl-
  • N′-[3-Acetyl-4-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]phenyl]-N,N-diethylurea
  • Selectol
  • Dl-Celiprolol
  • (R,S)-Celiprolol
  • (±)-Celiprolol
  • Racemic celiprolol
  • 1-[3-Acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3,3-diethylurea

Work with Celiprolol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Celiprolol hydrochloride57470-78-795 % similar Acebutolol37517-30-955 % similar Acebutolol hydrochloride34381-68-553 % similar Levobunolol47141-42-442 % similar Carteolol hydrochloride51781-21-641 % similar Nadolol42200-33-938 % similar 2-Acetyl-4-butyramidophenol40188-45-234 % similar Propafenone54063-53-532 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook