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NAB 2

CAT: 0926-EKC58800-02Size: 0.5 gDry Ice: NoHazardous: No
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CAT#:0926-EKC58800-02Size:0.5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1504588-00-4
MDL Number
MFCD28976190
Smiles
CC1=CC (=C (C=C1) C) N2C=NC3=C2C=CC (=C3) C (=O) NCC4=CC=CC=C4Cl
Molecular Formula
C23H20ClN3O
Molecular Weight
389.88 g/mol
Controlled
Yes

Chemical Information

N-((2-chlorophenyl)methyl)-1-(2,5-dimethylphenyl)-1H-1,3-benzodiazole-5-carboxamide

N-(2-chlorobenzyl)-1-(2,5-dimethylphenyl)benzimidazole-5-carboxamide is an aromatic amide obtained by the formal condensation of the carboxy group of 1-(2,5-dimethylphenyl)benzimidazole-5-carboxylic acid with the amino group of 2-chlorobenzylamine. It is a member of benzimidazoles, a monocarboxylic acid amide, an aromatic amide and a member of monochlorobenzenes.

CAS Number1504588-00-4
PubChem CID82017756
IUPAC NameN-[(2-chlorophenyl)methyl]-1-(2,5-dimethylphenyl)benzimidazole-5-carboxamide
Molecular FormulaC23H20ClN3O
Molecular Weight389.9
XLogP5.2
Topological Polar Surface Area46.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity544
SMILES
CC1=CC(=C(C=C1)C)N2C=NC3=C2C=CC(=C3)C(=O)NCC4=CC=CC=C4Cl
InChI
InChI=1S/C23H20ClN3O/c1-15-7-8-16(2)22(11-15)27-14-26-20-12-17(9-10-21(20)27)23(28)25-13-18-5-3-4-6-19(18)24/h3-12,14H,13H2,1-2H3,(H,25,28)
InChIKey
CZSLEMCYYGEGKP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-((2-chlorophenyl)methyl)-1-(2,5-dimethylphenyl)-1H-1,3-benzodiazole-5-carboxamide
CAS: 1504588-00-4
CID: 82017756
Formula: C23H20ClN3O
MW: 389.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight389.9
XLogP35.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass389.1294900
Monoisotopic Mass389.1294900
Topological Polar Surface Area46.9 Ų
Heavy Atom Count28
Formal Charge0
Complexity544
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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