3-(1-Benzylpiperidin-4-yl)-1,2,3,4-tetrahydroquinazolin-2-one , CAS No.79098-88-7

CAS: 79098-88-7 Cat. No.: B1298817 Molecular Weight: 321.43 EC Number: 804-858-4 PubChem CID: 13051021

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1CN(CCC1N2CC3=CC=CC=C3NC2=O)CC4=CC=CC=C4
• IUPAC Name: 3-(1-benzylpiperidin-4-yl)-1,4-dihydroquinazolin-2-one
• InChIKey: IIJKKEKDXSQIEH-UHFFFAOYSA-N
• INCHI: 1S/C20H23N3O/c24-20-21-19-9-5-4-8-17(19)15-23(20)18-10-12-22(13-11-18)14-16-6-2-1-3-7-16/h1-9,18H,10-15H2,(H,21,24)
• Isomeric SMILES: C1CN(CCC1N2CC3=CC=CC=C3NC2=O)CC4=CC=CC=C4
• PubChem CID: 13051021
• Molecular Weight: 321.43

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: Quinazolines Phenylmethylamines Benzylamines Pyrimidones Aralkylamines Ureas Trialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzylpiperidine - Quinazoline - Benzylamine - Phenylmethylamine - Pyrimidone - Aralkylamine - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Urea - Azacycle - Amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Organic oxygen 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

• Molecular Weight: 321.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 321.184 Da
• Monoisotopic Mass: 321.184 Da
• Topological Polar Surface Area: 35.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 427.000
• 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