N-(5-chloro-2-methoxyphenyl)-2-[4-(morpholine-4-carbonyl)piperazin-1-yl]acetamide , CAS No.898644-08-1

CAS: 898644-08-1 Cat. No.: N946557 Molecular Weight: 396.900

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)Cl)NC(=O)CN2CCN(CC2)C(=O)N3CCOCC3
• IUPAC Name: N-(5-chloro-2-methoxyphenyl)-2-[4-(morpholine-4-carbonyl)piperazin-1-yl]acetamide
• InChIKey: WJKSMBUVWHUZCC-UHFFFAOYSA-N
• INCHI: 1S/C18H25ClN4O4/c1-26-16-3-2-14(19)12-15(16)20-17(24)13-21-4-6-22(7-5-21)18(25)23-8-10-27-11-9-23/h2-3,12H,4-11,13H2,1H3,(H,20,24)
• Molecular Weight: 396.900

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: N-piperazineacetamides Methoxyanilines Morpholine carboxylic acids and derivatives Piperazine carboxamides Anilides Anisoles Methoxybenzenes N-arylamides Phenoxy compounds Chlorobenzenes N-alkylpiperazines Alkyl aryl ethers Aryl chlorides Trialkylamines Ureas Secondary carboxylic acid amides Azacyclic compounds Dialkyl ethers Oxacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - N-piperazineacetamide - Morpholine-4-carboxylic acid or derivatives - Piperazine-1-carboxamide - Anilide - Methoxyaniline - Phenoxy compound - Phenol ether - Anisole - N-arylamide - Methoxybenzene - N-alkylpiperazine - Halobenzene - Alkyl aryl ether - Chlorobenzene - Benzenoid - Monocyclic benzene moiety - 1,4-diazinane - Aryl halide - Aryl chloride - Piperazine - Morpholine - Oxazinane - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Urea - Oxacycle - Azacycle - Organoheterocyclic compound - Dialkyl ether - Ether - Organooxygen compound - Amine - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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: 396.900 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 396.156 Da
• Monoisotopic Mass: 396.156 Da
• Topological Polar Surface Area: 74.400 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 510.000
• 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