N,N'-Bis[3-(4,5-Dihydro-1h-Imidazol-2-Yl)phenyl]biphenyl-4,4'-Dicarboxamide - ≥99% , CAS No.5352-53-4

CAS: 5352-53-4 Cat. No.: N1011351 PubChem CID: 413628

GRADE & PURITY ≥99%

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Specifications

Specifications & Purity

≥99%

Storage

Store at 2-8°C, Protected from light, Desiccated

Shipped In

Wet ice

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

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1CN=C(N1)C2=CC(=CC=C2)NC(=O)C3=CC=C(C=C3)C4=CC=C(C=C4)C(=O)NC5=CC=CC(=C5)C6=NCCN6
• IUPAC Name: N-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-4-[4-[[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoyl]phenyl]benzamide
• InChIKey: HOYOJUMMRGKESB-UHFFFAOYSA-N
• INCHI: 1S/C32H28N6O2/c39-31(37-27-5-1-3-25(19-27)29-33-15-16-34-29)23-11-7-21(8-12-23)22-9-13-24(14-10-22)32(40)38-28-6-2-4-26(20-28)30-35-17-18-36-30/h1-14,19-20H,15-18H2,(H,33,34)(H,35,36)(H,37,39)(H,38,40)
• Isomeric SMILES: C1CN=C(N1)C2=CC(=CC=C2)NC(=O)C3=CC=C(C=C3)C4=CC=C(C=C4)C(=O)NC5=CC=CC(=C5)C6=NCCN6
• PubChem CID: 413628

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: Biphenyls and derivatives Benzamides Benzoyl derivatives Imidolactams Imidazolines Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Carboximidamides Carboxamidines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - Biphenyl - Benzamide - Benzoic acid or derivatives - Benzoyl - Imidolactam - 2-imidazoline - Carboxamide group - Secondary carboxylic acid amide - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Carboxylic acid derivative - Amidine - Carboxylic acid amidine - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic 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

Chemical and Physical Properties

• Molecular Weight: 528.600 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 528.227 Da
• Monoisotopic Mass: 528.227 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 873.000
• 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