N-chloro-2-ethyl-3-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide;hydrochloride

C23H21Cl2N3O — CID 18680864

IUPACN-chloro-2-ethyl-3-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide;hydrochloride
SMILESCCc1nc2ccc(C(=O)NCl)cc2n1Cc1ccc(-c2ccccc2)cc1.Cl
InChIInChI=1S/C23H20ClN3O.ClH/c1-2-22-25-20-13-12-19(23(28)26-24)14-21(20)27(22)15-16-8-10-18(11-9-16)17-6-4-3-5-7-17;/h3-14H,2,15H2,1H3,(H,26,28);1H
InChIKeyHTRVZTZHNPZGBB-UHFFFAOYSA-N
MW426.35 g/mol
LogP5.62
Rot. Bonds5

About N-chloro-2-ethyl-3-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide;hydrochloride

N-chloro-2-ethyl-3-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide;hydrochloride (PubChem CID 18680864) has the molecular formula C23H21Cl2N3O and a molecular weight of 426.35 g/mol. Its IUPAC name is N-chloro-2-ethyl-3-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-chloro-2-ethyl-3-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide;hydrochloride
PubChem CID18680864
Molecular FormulaC23H21Cl2N3O
Molecular Weight426.35 g/mol
Exact Mass425.11
IUPAC NameN-chloro-2-ethyl-3-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide;hydrochloride
SMILESCCc1nc2ccc(C(=O)NCl)cc2n1Cc1ccc(-c2ccccc2)cc1.Cl
InChIInChI=1S/C23H20ClN3O.ClH/c1-2-22-25-20-13-12-19(23(28)26-24)14-21(20)27(22)15-16-8-10-18(11-9-16)17-6-4-3-5-7-17;/h3-14H,2,15H2,1H3,(H,26,28);1H
InChIKeyHTRVZTZHNPZGBB-UHFFFAOYSA-N
XLogP5.62
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.35
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-3-[(4-phenylphenyl)methyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide
CID 18680974
2-ethyl-3-[2-(ethylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid
CID 82790766
2-[4-[[2-butyl-6-(cyclohexylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15104377
2-(1,3-benzodioxol-5-yl)-3-benzyl-N-ethylbenzimidazole-5-carboxamide
CID 101126103
3-chloro-N-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]methyl]benzamide
CID 17008255
2-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylic acid
CID 82774613
N-[3-(1-benzylbenzimidazol-2-yl)propyl]-2-(4-phenylphenyl)acetamide
CID 16985850
tert-butyl 2-[4-[[6-(2-anilinoethylcarbamoyl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572326
N'-[2-(2-ethylbenzimidazol-1-yl)acetyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide
CID 27709932
2-ethyl-3-(2,3,3-trimethylbutyl)benzimidazole-5-carboxylic acid
CID 83142351
1-[2-butyl-3-[(4-phenylphenyl)methyl]benzimidazol-5-yl]-3-cyclohexylurea
CID 141066782
2-[4-[[2-butyl-6-[butyl(methyl)carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15104378

Frequently Asked Questions

What is the IUPAC name of N-chloro-2-ethyl-3-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide;hydrochloride?
The IUPAC name of N-chloro-2-ethyl-3-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide;hydrochloride (CID 18680864) is N-chloro-2-ethyl-3-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-chloro-2-ethyl-3-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide;hydrochloride?
The canonical SMILES for N-chloro-2-ethyl-3-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide;hydrochloride is CCc1nc2ccc(C(=O)NCl)cc2n1Cc1ccc(-c2ccccc2)cc1.Cl.
What is the InChIKey of N-chloro-2-ethyl-3-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide;hydrochloride?
The InChIKey is HTRVZTZHNPZGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O.ClH/c1-2-22-25-20-13-12-19(23(28)26-24)14-21(20)27(22)15-16-8-10-18(11-9-16)17-6-4-3-5-7-17;/h3-14H,2,15H2,1H3,(H,26,28);1H.
What are the key properties of N-chloro-2-ethyl-3-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide;hydrochloride?
N-chloro-2-ethyl-3-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide;hydrochloride has a molecular weight of 426.35 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-2-ethyl-3-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 18680864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).