Atenolol n-butylboronate

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Basic information

CAS: 127202-14-6
Standard SMILES: CCCCB1OC(COc2ccc(CC(N)=O)cc2)CN1C(C)C
InChIKey: DCAZCPGJKMQVIK-UHFFFAOYSA-N
Molecular formula: C18H29BN2O3
Average molar mass: 332.2 g/mol
Monoisotopic mass: 332.227123

Names & identifiers

Preferred name: Atenolol n-butylboronate
IUPAC: 2-[4-[(2-butyl-3-propan-2-yl-1,3,2-oxazaborolidin-5-yl)methoxy]phenyl]acetamide

Names & synonyms

Atenolol n-butylboronateDCAZCPGJKMQVIK-UHFFFAOYSA-NDTXSID001129805127202-14-62-(4-[(2-Butyl-3-isopropyl-1,3,2-oxazaborolidin-5-yl)methoxy]phenyl)acetamide #2-(4-{[2-Butyl-3-(propan-2-yl)-1,3,2-oxazaborolidin-5-yl]methoxy}phenyl)acetamideBenzeneacetamide, 4-[[2-butyl-3-(1-methylethyl)-1,3,2-oxazaborolidin-5-yl]methoxy]-

Database identifiers

CAS: 127202-14-6
PubChem CID: 629083
DTXSID: DTXSID001129805

Properties

Computed structural properties

Topological polar surface area: 64.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 9
Heavy atoms: 24
Formal charge: 0
Complexity: 386

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Compound notes

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