N-(4-bromophenyl)-2-[4-(pyridin-2-yl)piperazin-1-yl]acetamide - ≥90% , CAS No.797775-77-0

CAS: 797775-77-0 Cat. No.: N981367 Molecular Weight: 375.27 PubChem CID: 979078

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CC(=O)NC2=CC=C(C=C2)Br)C3=CC=CC=N3
• IUPAC Name: N-(4-bromophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
• InChIKey: SWPSEYZCRBCPDQ-UHFFFAOYSA-N
• INCHI: 1S/C17H19BrN4O/c18-14-4-6-15(7-5-14)20-17(23)13-21-9-11-22(12-10-21)16-3-1-2-8-19-16/h1-8H,9-13H2,(H,20,23)
• Isomeric SMILES: C1CN(CCN1CC(=O)NC2=CC=C(C=C2)Br)C3=CC=CC=N3
• PubChem CID: 979078
• Molecular Weight: 375.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpiperazines
• Alternative Parents: Alpha amino acid amides N-arylpiperazines N-piperazineacetamides Anilides Dialkylarylamines N-arylamides Aminopyridines and derivatives Bromobenzenes N-alkylpiperazines Aryl bromides Imidolactams Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Azacyclic compounds Organic oxides Carbonyl compounds Organobromides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - Pyridinylpiperazine - N-arylpiperazine - Alpha-amino acid or derivatives - N-piperazineacetamide - Anilide - Dialkylarylamine - N-arylamide - Aminopyridine - Bromobenzene - Halobenzene - N-alkylpiperazine - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Pyridine - Imidolactam - Benzenoid - Heteroaromatic compound - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Organopnictogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Amine - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
• 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

Chemical and Physical Properties

• Molecular Weight: 375.300 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 374.074 Da
• Monoisotopic Mass: 374.074 Da
• Topological Polar Surface Area: 48.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 379.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1