3-(Piperazin-1-yl)benzamide - ≥97% , CAS No.127201-39-2

CAS: 127201-39-2 Cat. No.: P1069230 PubChem CID: 15542637

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1)C2=CC=CC(=C2)C(=O)N
• IUPAC Name: 3-piperazin-1-ylbenzamide
• InChIKey: NOJPHWCXWAYZFS-UHFFFAOYSA-N
• INCHI: 1S/C11H15N3O/c12-11(15)9-2-1-3-10(8-9)14-6-4-13-5-7-14/h1-3,8,13H,4-7H2,(H2,12,15)
• Isomeric SMILES: C1CN(CCN1)C2=CC=CC(=C2)C(=O)N
• Alternate CAS: 127201-39-2
• PubChem CID: 15542637

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: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Aminobenzamides Benzamides Dialkylarylamines Benzoyl derivatives Aniline and substituted anilines Primary carboxylic acid amides Amino acids and derivatives Dialkylamines Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Aminobenzamide - Aminobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Dialkylarylamine - Aniline or substituted anilines - Tertiary aliphatic/aromatic amine - Benzoyl - Benzenoid - Monocyclic benzene moiety - Tertiary amine - Primary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Azacycle - Secondary amine - Carboxylic acid derivative - Secondary aliphatic amine - Organic oxide - Hydrocarbon derivative - Amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• 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: 205.260 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 205.122 Da
• Monoisotopic Mass: 205.122 Da
• Topological Polar Surface Area: 58.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 226.000
• 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