4-(Cbz-amino)-1-benzylpiperidine - ≥95% , CAS No.182223-53-6

CAS: 182223-53-6 Cat. No.: B724966 Molecular Weight: 324.42

GRADE & PURITY ≥95%

Storage

Room temperature,Desiccated,Cool

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature, Desiccated, Cool

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCC1NC(=O)OCC2=CC=CC=C2)CC3=CC=CC=C3
• IUPAC Name: benzyl N-(1-benzylpiperidin-4-yl)carbamate
• InChIKey: VZHJWMOVSNSVSX-UHFFFAOYSA-N
• INCHI: 1S/C20H24N2O2/c23-20(24-16-18-9-5-2-6-10-18)21-19-11-13-22(14-12-19)15-17-7-3-1-4-8-17/h1-10,19H,11-16H2,(H,21,23)
• Isomeric SMILES: C1CN(CCC1NC(=O)OCC2=CC=CC=C2)CC3=CC=CC=C3
• Alternate CAS: 182223-53-6
• Molecular Weight: 324.42

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Benzyloxycarbonyls Phenylmethylamines Benzylamines Aralkylamines Carbamate esters Trialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - Benzyloxycarbonyl - Benzylamine - Phenylmethylamine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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: 324.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 324.184 Da
• Monoisotopic Mass: 324.184 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 368.000
• 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