2-(Piperazin-1-yl)-1-(pyrrolidin-1-yl)propan-1-one , CAS No.89574-40-3

CAS: 89574-40-3 Cat. No.: P992971 Molecular Weight: 211.300 EC Number: 182-604-5

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C(=O)N1CCCC1)N2CCNCC2
• IUPAC Name: 2-piperazin-1-yl-1-pyrrolidin-1-ylpropan-1-one
• InChIKey: HAOIQARFNNZHFD-UHFFFAOYSA-N
• INCHI: 1S/C11H21N3O/c1-10(13-8-4-12-5-9-13)11(15)14-6-2-3-7-14/h10,12H,2-9H2,1H3
• Molecular Weight: 211.300

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: N-piperazineacetamides
• Alternative Parents: Alpha amino acids and derivatives N-acylpyrrolidines N-alkylpiperazines Tertiary carboxylic acid amides Trialkylamines Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - N-piperazineacetamide - N-acylpyrrolidine - N-alkylpiperazine - Pyrrolidine - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Tertiary amine - Tertiary aliphatic amine - Secondary aliphatic amine - Carboxylic acid derivative - Secondary amine - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Amine - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-piperazineacetamides. These are heterocyclic compounds containing a piperazine ring, which N-substituted with an acetamide 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: 211.300 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 211.168 Da
• Monoisotopic Mass: 211.168 Da
• Topological Polar Surface Area: 35.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 220.000
• 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: 1