Acebutolol Impurity E

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CAS Number

1432053-72-9

Synonyms

Acebutolol Desacetyl Impurity ; N-[4-[ (2RS) -2-Hydroxy-3-[ (1-methylethyl) amino]propoxy]phenyl]butanamide hydrochloride

Molecular Formula

C16H26N2O3 HCl

Molecular Weight

294.40 36.46

API Name

Acebutolol

Chemical Information

N-(4-(2-Hydroxy-3-(isopropylamino)propoxy)-phenyl)butyramide hydrochloride

CAS Number	1432053-72-9
PubChem CID	101043508
IUPAC Name	N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide;hydrochloride
Molecular Formula	C16H27ClN2O3
Molecular Weight	330.8
Topological Polar Surface Area	70.6
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	9
Heavy Atom Count	22
Formal Charge	0
Complexity	289

SMILES

CCCC(=O)NC1=CC=C(C=C1)OCC(CNC(C)C)O.Cl

InChI

InChI=1S/C16H26N2O3.ClH/c1-4-5-16(20)18-13-6-8-15(9-7-13)21-11-14(19)10-17-12(2)3;/h6-9,12,14,17,19H,4-5,10-11H2,1-3H3,(H,18,20);1H

InChIKey

CZNPMJJISTTZHZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1432053-72-9

CID: 101043508

Formula: C16H27ClN2O3

MW: 330.8

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	330.8
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	9
Exact Mass	330.1710204
Monoisotopic Mass	330.1710204
Topological Polar Surface Area	70.6 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	289
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes