CID 1375606 - 10mM in DMSO , CAS No.313493-80-0

CAS: 313493-80-0 Cat. No.: C423237 Formula: C₂₀H₁₄Cl₂N₂O₂ Molecular Weight: 385.24

GRADE & PURITY 10mM in DMSO

Synonyms

2,4-Dichloro-N-(phenylcarbamoyl)phenylbenzamide

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

2,4-Dichloro-N-(phenylcarbamoyl)phenylbenzamide

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

GPR27 agonist. Promotes recruitment of β-arrestin 2 to chimeric GPR27V2and wild-type GPR27 in a firefly luciferase complementation assay (pEC50values are 6.34 and 5.1, respectively).

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

Pubchem Sid

528763737

Canonical Smiles

C1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C3=C(C=C(C=C3)Cl)Cl

IUPAC Name

2,4-dichloro-N-[4-(phenylcarbamoyl)phenyl]benzamide

InChIKey

PFHDXBXPRBQVAV-UHFFFAOYSA-N

INCHI

1S/C20H14Cl2N2O2/c21-14-8-11-17(18(22)12-14)20(26)24-16-9-6-13(7-10-16)19(25)23-15-4-2-1-3-5-15/h1-12H,(H,23,25)(H,24,26)

Isomeric SMILES

C1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C3=C(C=C(C=C3)Cl)Cl

Molecular Weight

385.24

Reaxy-Rn

31155704

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31155704&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: 4-halobenzoic acids and derivatives 2-halobenzoic acids and derivatives Benzamides Dichlorobenzenes Benzoyl derivatives Aryl chlorides Vinylogous halides Secondary carboxylic acid amides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organochloride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 385.200 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 384.043 Da
• Monoisotopic Mass: 384.043 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 488.000
• 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