N-allyl-1-(4-nitrophenyl)-4-piperidinecarboxamide , CAS No.303144-45-8

CAS: 303144-45-8 Cat. No.: N957902 Molecular Weight: 289.33 PubChem CID: 2767268

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C=CCNC(=O)C1CCN(CC1)C2=CC=C(C=C2)[N+](=O)[O-]
• IUPAC Name: 1-(4-nitrophenyl)-N-prop-2-enylpiperidine-4-carboxamide
• InChIKey: RXSGRUYSSHAGLK-UHFFFAOYSA-N
• INCHI: 1S/C15H19N3O3/c1-2-9-16-15(19)12-7-10-17(11-8-12)13-3-5-14(6-4-13)18(20)21/h2-6,12H,1,7-11H2,(H,16,19)
• Isomeric SMILES: C=CCNC(=O)C1CCN(CC1)C2=CC=C(C=C2)[N+](=O)[O-]
• PubChem CID: 2767268
• Molecular Weight: 289.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Piperidinecarboxamides Nitrobenzenes Nitroaromatic compounds Dialkylarylamines Aniline and substituted anilines Secondary carboxylic acid amides Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Nitrobenzene - Piperidinecarboxamide - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Amino acid or derivatives - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Tertiary amine - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Carboxylic acid derivative - Organic oxoazanium - Amine - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Organic zwitterion - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl 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: 289.330 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 289.143 Da
• Monoisotopic Mass: 289.143 Da
• Topological Polar Surface Area: 78.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 378.000
• 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