N-(3-chloro-4-methoxybenzyl)-4-(4-methoxyphenyl)tetrahydro-1(2H)-pyrazinecarboxamide , CAS No.866132-07-2

CAS: 866132-07-2 Cat. No.: N973841 Molecular Weight: 389.88 PubChem CID: 1485521

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)N2CCN(CC2)C(=O)NCC3=CC(=C(C=C3)OC)Cl
• IUPAC Name: N-[(3-chloro-4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide
• InChIKey: NJLAOKPGYFYNMB-UHFFFAOYSA-N
• INCHI: 1S/C20H24ClN3O3/c1-26-17-6-4-16(5-7-17)23-9-11-24(12-10-23)20(25)22-14-15-3-8-19(27-2)18(21)13-15/h3-8,13H,9-12,14H2,1-2H3,(H,22,25)
• Isomeric SMILES: COC1=CC=C(C=C1)N2CCN(CC2)C(=O)NCC3=CC(=C(C=C3)OC)Cl
• PubChem CID: 1485521
• Molecular Weight: 389.88

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: N-arylpiperazines Piperazine carboxamides Aminophenyl ethers Methoxyanilines Phenoxy compounds Anisoles Methoxybenzenes Dialkylarylamines Alkyl aryl ethers Chlorobenzenes Aryl chlorides Ureas Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides Organochlorides Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Piperazine-1-carboxamide - Aminophenyl ether - Methoxyaniline - Anisole - Phenol ether - Phenoxy compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Methoxybenzene - Chlorobenzene - Halobenzene - Alkyl aryl ether - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Benzenoid - Tertiary amine - Urea - Carbonic acid derivative - Azacycle - Ether - Amine - Organohalogen compound - Organic oxygen compound - Organochloride - Organic oxide - Carbonyl group - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organooxygen 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: 389.900 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 389.151 Da
• Monoisotopic Mass: 389.151 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 465.000
• 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