N-[(2-bromophenyl)methyl]-1-butyl-2-(3,4-dichlorophenyl)benzimidazole-5-carboxamide

C25H22BrCl2N3O — CID 16678428

IUPACN-[(2-bromophenyl)methyl]-1-butyl-2-(3,4-dichlorophenyl)benzimidazole-5-carboxamide
SMILESCCCCn1c(-c2ccc(Cl)c(Cl)c2)nc2cc(C(=O)NCc3ccccc3Br)ccc21
InChIInChI=1S/C25H22BrCl2N3O/c1-2-3-12-31-23-11-9-17(25(32)29-15-18-6-4-5-7-19(18)26)14-22(23)30-24(31)16-8-10-20(27)21(28)13-16/h4-11,13-14H,2-3,12,15H2,1H3,(H,29,32)
InChIKeyUKPWABOHUGTXKP-UHFFFAOYSA-N
MW531.28 g/mol
LogP7.50
Rot. Bonds7

About N-[(2-bromophenyl)methyl]-1-butyl-2-(3,4-dichlorophenyl)benzimidazole-5-carboxamide

N-[(2-bromophenyl)methyl]-1-butyl-2-(3,4-dichlorophenyl)benzimidazole-5-carboxamide (PubChem CID 16678428) has the molecular formula C25H22BrCl2N3O and a molecular weight of 531.28 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-1-butyl-2-(3,4-dichlorophenyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-1-butyl-2-(3,4-dichlorophenyl)benzimidazole-5-carboxamide
PubChem CID16678428
Molecular FormulaC25H22BrCl2N3O
Molecular Weight531.28 g/mol
Exact Mass529.03
IUPAC NameN-[(2-bromophenyl)methyl]-1-butyl-2-(3,4-dichlorophenyl)benzimidazole-5-carboxamide
SMILESCCCCn1c(-c2ccc(Cl)c(Cl)c2)nc2cc(C(=O)NCc3ccccc3Br)ccc21
InChIInChI=1S/C25H22BrCl2N3O/c1-2-3-12-31-23-11-9-17(25(32)29-15-18-6-4-5-7-19(18)26)14-22(23)30-24(31)16-8-10-20(27)21(28)13-16/h4-11,13-14H,2-3,12,15H2,1H3,(H,29,32)
InChIKeyUKPWABOHUGTXKP-UHFFFAOYSA-N
XLogP7.50
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.28
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-butyl-2-(3,4-dichlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]benzimidazole-5-carboxamide
CID 16679436
1-butyl-2-(3,4-dichlorophenyl)-N-(3-phenylpropyl)benzimidazole-5-carboxamide
CID 16679329
3-amino-N-[(2-bromophenyl)methyl]-4-chlorobenzamide
CID 61401723
1-cyclopropyl-2-(3,4-dichlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]benzimidazole-5-carboxamide
CID 16679627
N-[(2-bromophenyl)methyl]-3,4-dimethylbenzamide
CID 60739135
N-[(2-bromophenyl)methyl]-3-methylbenzamide
CID 60739134
methyl 3-[[2-[4-(aminomethyl)phenyl]-1-tetradecylbenzimidazole-5-carbonyl]amino]propanoate
CID 19921106
4-methyl-N-[(1-octylbenzimidazol-2-yl)methyl]benzamide
CID 17007109
4-methyl-N-[(1-undecylbenzimidazol-2-yl)methyl]benzamide
CID 17007112
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxamide
CID 31563164
3-chloro-N-[(1-octadecylbenzimidazol-2-yl)methyl]benzamide
CID 17008230
5-(5-bromo-1-propylbenzimidazol-2-yl)-2-chloroaniline
CID 60785537

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-1-butyl-2-(3,4-dichlorophenyl)benzimidazole-5-carboxamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-1-butyl-2-(3,4-dichlorophenyl)benzimidazole-5-carboxamide (CID 16678428) is N-[(2-bromophenyl)methyl]-1-butyl-2-(3,4-dichlorophenyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-1-butyl-2-(3,4-dichlorophenyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-1-butyl-2-(3,4-dichlorophenyl)benzimidazole-5-carboxamide is CCCCn1c(-c2ccc(Cl)c(Cl)c2)nc2cc(C(=O)NCc3ccccc3Br)ccc21.
What is the InChIKey of N-[(2-bromophenyl)methyl]-1-butyl-2-(3,4-dichlorophenyl)benzimidazole-5-carboxamide?
The InChIKey is UKPWABOHUGTXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrCl2N3O/c1-2-3-12-31-23-11-9-17(25(32)29-15-18-6-4-5-7-19(18)26)14-22(23)30-24(31)16-8-10-20(27)21(28)13-16/h4-11,13-14H,2-3,12,15H2,1H3,(H,29,32).
What are the key properties of N-[(2-bromophenyl)methyl]-1-butyl-2-(3,4-dichlorophenyl)benzimidazole-5-carboxamide?
N-[(2-bromophenyl)methyl]-1-butyl-2-(3,4-dichlorophenyl)benzimidazole-5-carboxamide has a molecular weight of 531.28 g/mol, XLogP of 7.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-1-butyl-2-(3,4-dichlorophenyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 16678428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).