(1Z)-N'-Hydroxy-2-(4-methyl-1-piperazinyl)ethanimidamide , CAS No.650579-66-1

CAS: 650579-66-1 Cat. No.: Z1249170 Molecular Weight: 172.232 EC Number: 800-876-1 PubChem CID: 24695445

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)CC(=NO)N
• IUPAC Name: N'-hydroxy-2-(4-methylpiperazin-1-yl)ethanimidamide
• InChIKey: OCKWQPYGAAJALM-UHFFFAOYSA-N
• INCHI: 1S/C7H16N4O/c1-10-2-4-11(5-3-10)6-7(8)9-12/h12H,2-6H2,1H3,(H2,8,9)
• Isomeric SMILES: CN1CCN(CC1)C/C(=N/O)/N
• PubChem CID: 24695445
• Molecular Weight: 172.232

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines
        • Level5 N-alkylpiperazines
          • Level6 N-methylpiperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: N-alkylpiperazines
• Direct Parent: N-methylpiperazines
• Alternative Parents: Amidoximes Trialkylamines Azacyclic compounds Organopnictogen compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: N-methylpiperazine - Amidoxime - Tertiary aliphatic amine - Tertiary amine - Azacycle - Amidine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-methylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries a methyl 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: 172.230 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 172.132 Da
• Monoisotopic Mass: 172.132 Da
• Topological Polar Surface Area: 65.099 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 163.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1