Chemical identity

Acebutolol EP Impurity I

CAS 441019-91-6 · C17H26N2O4

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-04621
PubChem CID71315683
NameAcebutolol EP Impurity I
CAS RN441019-91-6
Molecular formulaC17H26N2O4
Molecular weight322.4 g/mol
IUPAC nameN-[3-acetyl-4-[(2RS)-3-(ethylamino)-2-hydroxy- propoxy]phenyl]butanamide
InChIKeyBKGQPZMMLAGZCQ-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 71315683
2D structure: Acebutolol EP Impurity I, CAS 441019-91-6
Structure of Acebutolol EP Impurity I (CAS 441019-91-6). LazyChem record. Source identity: PubChem CID 71315683. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC17H26N2O4
InChIKeyBKGQPZMMLAGZCQ-UHFFFAOYSA-N
Ring count1
Defined stereocentres0
Unassigned stereocentres1
SMILESCCCC(=O)NC1=CC(=C(C=C1)OCC(CNCC)O)C(=O)C
InChIInChI=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)

03Stereochemistry

The published structure contains 0 defined and 1 unassigned tetrahedral stereocentre. The exact wedge-and-dash depiction is shown above.

Defined stereocentres02D structure
Unassigned stereocentres12D structure
Assignment statusUnassignedExact published identity
Tetrahedral upper bound≤ 2Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04Possible N-nitroso structures

A record-level structural review indicates a possible N-nitroso candidate. This is not a confirmed impurity, formation prediction or analytical finding.

Possible structure candidateUnconfirmed identity
Possible N-nitroso structural candidate related to Acebutolol EP Impurity I, CAS 441019-91-6
No CAS number, formation claim or analytical confirmation is assigned.

A structural result alone does not establish that a nitrosamine forms. A process-specific and analytical assessment is required.

05India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNOT FOUND IN REVIEWED ENTRIESCAS 441019-91-6 was not found in the reviewed exact-identity entries. Generic, class, analogue, salt and isomer provisions were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 441019-91-6 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

06Names and relationships

Associated parent compound

Acebutolol

View API and impurity family

Other names

  • rac N-Desisopropyl-N-ethyl Acebutolol
  • Acebutolol N-ethyl homolog
  • N-(3-Acetyl-4-(3-(ethylamino)-2-hydroxypropoxy)phenyl)butanamide
  • +/-)-N-(3-Acetyl-4-(3-(ethylamino)-2-hydroxypropoxy)phenyl)butanamide Butanamide
  • N-(3-acetyl-4-(3-(ethylamino)-2-hydroxypropoxy)phenyl)-
  • Acebutolol Related Compound I
  • UNII-7S5Y42O804
  • Acebutolol hydrochloride impurity I [EP]
  • N-(3-acetyl-4-(3-(ethylamino)-2-hydroxypropoxy)phenyl)butyramide
  • ACEBUTOLOL HYDROCHLORIDE IMPURITY I [EP IMPURITY]

Related records from the same parent family

07Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

08Sources