Benzetimide Hydrochloride - ≥98% , CAS No.5633-14-7

CAS: 5633-14-7 Cat. No.: B343376 Molecular Weight: 398.93 EC Number: 227-072-8

GRADE & PURITY ≥98%

Synonyms

3-Phenyl-1'-(phenylmethyl)(3,4'-bipiperidine)-2,6-dione monohydrochloride | R4929 | Spasmentral | 2-(1-Benzyl-4-piperidyl)-2-phenylglutarimide monohydrochloride | BCP11991 | DTXSID101036320 | V6ERX20PHB | AKOS025402010 | Benzetimide HCl | Glutarimide, 2-(

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Product Describtion:

Benzetimide hydrochloride is a muscarinic acetylcholine receptor antagonist. Target: mAChR

Specifications

Synonyms

3-Phenyl-1'-(phenylmethyl)(3, 4'-bipiperidine)-2, 6-dione monohydrochloride | R4929 | Spasmentral | 2-(1-Benzyl-4-piperidyl)-2-phenylglutarimide monohydrochloride | BCP11991 | DTXSID101036320 | V6ERX20PHB | AKOS025402010 | Benzetimide HCl | Glutarimide, 2-(

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504753058
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753058
• Canonical Smiles: C1CN(CCC1C2(CCC(=O)NC2=O)C3=CC=CC=C3)CC4=CC=CC=C4.Cl
• IUPAC Name: 3-(1-benzylpiperidin-4-yl)-3-phenylpiperidine-2,6-dione;hydrochloride
• InChIKey: XSOOSXRNMDUWEM-UHFFFAOYSA-N
• INCHI: 1S/C23H26N2O2.ClH/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18;/h1-10,20H,11-17H2,(H,24,26,27);1H
• Isomeric SMILES: C1CN(CCC1C2(CCC(=O)NC2=O)C3=CC=CC=C3)CC4=CC=CC=C4.Cl
• Alternate CAS: 21888-98-2
• Molecular Weight: 398.93
• Reaxy-Rn: 6461532
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6461532&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Phenylpiperidines Piperidinediones Phenylmethylamines Benzylamines Aralkylamines Delta lactams N-unsubstituted carboxylic acid imides Dicarboximides Trialkylamines Amino acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Hydrochlorides Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - Phenylpiperidine - Benzylamine - Phenylmethylamine - Piperidinedione - Delta-lactam - Piperidinone - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Carboxylic acid imide - Dicarboximide - Carboxylic acid imide, n-unsubstituted - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Lactam - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Amine - Organooxygen compound - Organopnictogen compound - Carbonyl group - Organic nitrogen compound - Organic oxide - Hydrochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 398.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 398.176 Da
• Monoisotopic Mass: 398.176 Da
• Topological Polar Surface Area: 49.400 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 528.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3