1-Acetyl-N-(1-benzylpiperidin-4-yl)-indolin-6-amine , CAS No.396682-63-6

CAS: 396682-63-6 Cat. No.: A1064179 Molecular Weight: 349.48 EC Number: 814-004-2 PubChem CID: 2761128

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)N1CCC2=C1C=C(C=C2)NC3CCN(CC3)CC4=CC=CC=C4
• IUPAC Name: 1-[6-[(1-benzylpiperidin-4-yl)amino]-2,3-dihydroindol-1-yl]ethanone
• InChIKey: ZWWYCLKNKWNZII-UHFFFAOYSA-N
• INCHI: 1S/C22H27N3O/c1-17(26)25-14-9-19-7-8-21(15-22(19)25)23-20-10-12-24(13-11-20)16-18-5-3-2-4-6-18/h2-8,15,20,23H,9-14,16H2,1H3
• Isomeric SMILES: CC(=O)N1CCC2=C1C=C(C=C2)NC3CCN(CC3)CC4=CC=CC=C4
• PubChem CID: 2761128
• Molecular Weight: 349.48

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: Indoles and derivatives Phenylmethylamines Benzylamines Secondary alkylarylamines Aralkylamines Aminopiperidines Tertiary carboxylic acid amides Acetamides Trialkylamines Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzylpiperidine - Indole or derivatives - Benzylamine - Phenylmethylamine - 4-aminopiperidine - Secondary aliphatic/aromatic amine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Acetamide - Tertiary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Amino acid or derivatives - Carboxamide group - Secondary amine - Azacycle - Carboxylic acid derivative - Amine - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Aromatic heteropolycyclic 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

• Melt Point(°C): 169-171
• Molecular Weight: 349.500 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 349.215 Da
• Monoisotopic Mass: 349.215 Da
• Topological Polar Surface Area: 35.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 468.000
• 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