N-(4-chlorophenyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carboxamide , CAS No.401636-59-7

CAS: 401636-59-7 Cat. No.: N958875 Molecular Weight: 355.87 PubChem CID: 1027946

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CC=CC2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)Cl
• IUPAC Name: N-(4-chlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboxamide
• InChIKey: MJJSXOJHTIYOCJ-QPJJXVBHSA-N
• INCHI: 1S/C20H22ClN3O/c21-18-8-10-19(11-9-18)22-20(25)24-15-13-23(14-16-24)12-4-7-17-5-2-1-3-6-17/h1-11H,12-16H2,(H,22,25)/b7-4+
• Isomeric SMILES: C1CN(CCN1C/C=C/C2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)Cl
• PubChem CID: 1027946
• Molecular Weight: 355.87

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Piperazine carboxamides Styrenes N-alkylpiperazines Chlorobenzenes Aryl chlorides Ureas Trialkylamines Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-phenylurea - Piperazine-1-carboxamide - Styrene - Chlorobenzene - Halobenzene - N-alkylpiperazine - Aryl chloride - Piperazine - Aryl halide - 1,4-diazinane - Urea - Tertiary aliphatic amine - Tertiary amine - Carbonic acid derivative - Organoheterocyclic compound - Azacycle - Organic oxide - Organochloride - Organohalogen compound - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Amine - Carbonyl group - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea 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: 355.900 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 355.145 Da
• Monoisotopic Mass: 355.145 Da
• Topological Polar Surface Area: 35.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 434.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1