N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-methylamine , CAS No.900641-44-3

CAS: 900641-44-3 Cat. No.: N1040579 PubChem CID: 2459130

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CNCC(=O)N1CCN(CC1)CC2=CC=CC=C2
• IUPAC Name: 1-(4-benzylpiperazin-1-yl)-2-(methylamino)ethanone
• InChIKey: ZYURQJVFQLIMTQ-UHFFFAOYSA-N
• INCHI: 1S/C14H21N3O/c1-15-11-14(18)17-9-7-16(8-10-17)12-13-5-3-2-4-6-13/h2-6,15H,7-12H2,1H3
• Isomeric SMILES: CNCC(=O)N1CCN(CC1)CC2=CC=CC=C2
• PubChem CID: 2459130

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: Phenylmethylamines Benzylamines N-alkylpiperazines Aralkylamines Tertiary carboxylic acid amides Trialkylamines Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - Benzylamine - Phenylmethylamine - Aralkylamine - N-alkylpiperazine - Monocyclic benzene moiety - 1,4-diazinane - Piperazine - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Secondary aliphatic amine - Azacycle - Organoheterocyclic compound - Secondary amine - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Organooxygen compound - Amine - 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: 247.340 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 247.168 Da
• Monoisotopic Mass: 247.168 Da
• Topological Polar Surface Area: 35.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 256.000
• 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