N-[(1-Morpholin-4-ylcyclohexyl)methyl]benzamide , CAS No.939765-17-0

CAS: 939765-17-0 Cat. No.: N1010011 PubChem CID: 16015633

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CCC(CC1)(CNC(=O)C2=CC=CC=C2)N3CCOCC3
• IUPAC Name: N-[(1-morpholin-4-ylcyclohexyl)methyl]benzamide
• InChIKey: AZMSPDRUYHTCCT-UHFFFAOYSA-N
• INCHI: 1S/C18H26N2O2/c21-17(16-7-3-1-4-8-16)19-15-18(9-5-2-6-10-18)20-11-13-22-14-12-20/h1,3-4,7-8H,2,5-6,9-15H2,(H,19,21)
• Isomeric SMILES: C1CCC(CC1)(CNC(=O)C2=CC=CC=C2)N3CCOCC3
• PubChem CID: 16015633

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: Benzoyl derivatives Cyclohexylamines Morpholines Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - Benzoyl - Cyclohexylamine - Morpholine - Oxazinane - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxylic acid derivative - Oxacycle - Dialkyl ether - Ether - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Amine - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
• 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: 302.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 302.199 Da
• Monoisotopic Mass: 302.199 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 354.000
• 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