2-{[2-(4-Benzylpiperazino)acetyl]amino}benzenecarboxamide , CAS No.774137-08-5

CAS: 774137-08-5 Cat. No.: B1236673 Molecular Weight: 352.44 PubChem CID: 4314117

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CC2=CC=CC=C2)CC(=O)NC3=CC=CC=C3C(=O)N
• IUPAC Name: 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]benzamide
• InChIKey: AWOAPCRPLZSFDT-UHFFFAOYSA-N
• INCHI: 1S/C20H24N4O2/c21-20(26)17-8-4-5-9-18(17)22-19(25)15-24-12-10-23(11-13-24)14-16-6-2-1-3-7-16/h1-9H,10-15H2,(H2,21,26)(H,22,25)
• Isomeric SMILES: C1CN(CCN1CC2=CC=CC=C2)CC(=O)NC3=CC=CC=C3C(=O)N
• PubChem CID: 4314117
• Molecular Weight: 352.44

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: Alpha amino acid amides N-piperazineacetamides Anilides Benzamides Benzoyl derivatives Benzylamines N-arylamides Phenylmethylamines N-alkylpiperazines Aralkylamines Vinylogous amides Trialkylamines Secondary carboxylic acid amides Primary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - N-piperazineacetamide - Benzamide - Anilide - Benzoyl - Phenylmethylamine - Benzylamine - N-arylamide - Aralkylamine - N-alkylpiperazine - Piperazine - 1,4-diazinane - Vinylogous amide - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Primary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Amine - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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: 352.400 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 352.19 Da
• Monoisotopic Mass: 352.19 Da
• Topological Polar Surface Area: 78.700 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 470.000
• 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