Acebutolol EP Impurity I

CAT: 1299-RM-A022009-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-A022009-01Size:10 mg

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CAS Number

441019-91-6

Synonyms

N-[3-Acetyl-4-[ (2RS) -3- (ethylamino) -2-hydroxypropoxy]phenyl]butanamide

Molecular Formula

C17H26N2O4

Molecular Weight

322.19

Target Alternative Name

Acebutolol

Product Name Synonym

N-[3-Acetyl-4-[ (2RS) -3- (ethylamino) -2-hydroxypropoxy]phenyl]butanamide

Chemical Information

N-(3-Acetyl-4-(3-(ethylamino)-2-hydroxypropoxy)phenyl)butanamide

CAS Number	441019-91-6
PubChem CID	71315683
IUPAC Name	N-[3-acetyl-4-[3-(ethylamino)-2-hydroxypropoxy]phenyl]butanamide
Molecular Formula	C17H26N2O4
Molecular Weight	322.4
XLogP	1.3
Topological Polar Surface Area	87.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	10
Heavy Atom Count	23
Formal Charge	0
Complexity	376

SMILES

CCCC(=O)NC1=CC(=C(C=C1)OCC(CNCC)O)C(=O)C

InChI

InChI=1S/C17H26N2O4/c1-4-6-17(22)19-13-7-8-16(15(9-13)12(3)20)23-11-14(21)10-18-5-2/h7-9,14,18,21H,4-6,10-11H2,1-3H3,(H,19,22)

InChIKey

BKGQPZMMLAGZCQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 441019-91-6

CID: 71315683

Formula: C17H26N2O4

MW: 322.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	322.4
XLogP3	1.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	10
Exact Mass	322.18925731
Monoisotopic Mass	322.18925731
Topological Polar Surface Area	87.7 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	376
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	1
Compound Is Canonicalized	Yes