2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-(4-methoxyphenyl)acetamide , CAS No.694461-69-3

CAS: 694461-69-3 Cat. No.: D1230512 Molecular Weight: 353.5

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)N2CCN(CC2)CC(=O)NC3=CC=C(C=C3)OC)C
• IUPAC Name: 2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-(4-methoxyphenyl)acetamide
• InChIKey: UUMCANKHZNNRRB-UHFFFAOYSA-N
• INCHI: 1S/C21H27N3O2/c1-16-4-9-20(17(2)14-16)24-12-10-23(11-13-24)15-21(25)22-18-5-7-19(26-3)8-6-18/h4-9,14H,10-13,15H2,1-3H3,(H,22,25)
• Molecular Weight: 353.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: Alpha amino acid amides N-arylpiperazines N-piperazineacetamides Methoxyanilines Anilides m-Xylenes Phenoxy compounds N-arylamides Methoxybenzenes Dialkylarylamines Anisoles Alkyl aryl ethers N-alkylpiperazines Trialkylamines Secondary carboxylic acid amides Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Alpha-amino acid amide - Alpha-amino acid or derivatives - N-piperazineacetamide - Anilide - Methoxyaniline - Anisole - Methoxybenzene - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Phenoxy compound - N-arylamide - Phenol ether - Xylene - M-xylene - Alkyl aryl ether - N-alkylpiperazine - Monocyclic benzene moiety - Benzenoid - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Azacycle - Ether - Carboxylic acid derivative - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• 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: 353.500 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 353.21 Da
• Monoisotopic Mass: 353.21 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 443.000
• 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