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N-[4-(5-cyclopropanecarboxamido-1H-benzimidazol-2-yl)phenyl]benzamide - ≥95%, high purity , CAS No.1261268-99-8
Basic Description
Specifications & Purity
≥95%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Anilides
Intermediate Tree Nodes
Aromatic anilides
Direct Parent
Benzanilides
Alternative Parents
Phenylimidazoles Benzimidazoles Benzamides N-arylamides Benzoyl derivatives N-acyl amines Cyclopropanecarboxylic acids and derivatives Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Carboxylic acid amides Carboximidamides Azacyclic compounds Amidines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Benzanilide - 2-phenylimidazole - Benzoic acid or derivatives - Benzimidazole - Benzamide - N-arylamide - Benzoyl - Fatty acyl - N-acyl-amine - Fatty amide - Cyclopropanecarboxylic acid or derivatives - Heteroaromatic compound - Imidazole - Azole - Carboxamide group - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Carboxylic acid derivative - Amidine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic 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.
Names and Identifiers
IUPAC Name
N-[4-[6-(cyclopropanecarbonylamino)-1H-benzimidazol-2-yl]phenyl]benzamide
INCHI
InChI=1S/C24H20N4O2/c29-23(16-4-2-1-3-5-16)25-18-10-8-15(9-11-18)22-27-20-13-12-19(14-21(20)28-22)26-24(30)17-6-7-17/h1-5,8-14,17H,6-7H2,(H,25,29)(H,26,30)(H,27,28)
InChIKey
LMROEKCUDPNHDU-UHFFFAOYSA-N
Smiles
C1CC1C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5
Isomeric SMILES
C1CC1C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5
PubChem CID
74892484
Molecular Weight
396.4
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
396.400 g/mol
XLogP3
3.600
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
5
Exact Mass
396.159 Da
Monoisotopic Mass
396.159 Da
Topological Polar Surface Area
86.900 Ų
Heavy Atom Count
30
Formal Charge
0
Complexity
623.000
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
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