N-(2,5-Dichloro-phenyl)-2-[4-(furan-2-carbonyl)-piperazin-1-yl]-acetamide , CAS No.700851-16-7

CAS: 700851-16-7 Cat. No.: N955940 Molecular Weight: 382.200

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CC(=O)NC2=C(C=CC(=C2)Cl)Cl)C(=O)C3=CC=CO3
• IUPAC Name: N-(2,5-dichlorophenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetamide
• InChIKey: UMMWTIQVLRNKKQ-UHFFFAOYSA-N
• INCHI: 1S/C17H17Cl2N3O3/c18-12-3-4-13(19)14(10-12)20-16(23)11-21-5-7-22(8-6-21)17(24)15-2-1-9-25-15/h1-4,9-10H,5-8,11H2,(H,20,23)
• Molecular Weight: 382.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: N-piperazineacetamides Anilides 2-heteroaryl carboxamides N-arylamides Furoic acid and derivatives Dichlorobenzenes N-alkylpiperazines Aryl chlorides Tertiary carboxylic acid amides Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - N-piperazineacetamide - Anilide - 2-heteroaryl carboxamide - N-arylamide - Furoic acid or derivatives - 1,4-dichlorobenzene - Halobenzene - N-alkylpiperazine - Chlorobenzene - 1,4-diazinane - Benzenoid - Piperazine - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Heteroaromatic compound - Tertiary carboxylic acid amide - Furan - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Organoheterocyclic compound - Azacycle - Oxacycle - Organohalogen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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: 382.200 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 381.065 Da
• Monoisotopic Mass: 381.065 Da
• Topological Polar Surface Area: 65.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 486.000
• 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