2-[2-(4-acetamidophenyl)ethyl]-N-(3-bromophenyl)-3H-benzimidazole-5-carboxamide

C24H21BrN4O2 — CID 46335025

IUPAC2-[2-(4-acetamidophenyl)ethyl]-N-(3-bromophenyl)-3H-benzimidazole-5-carboxamide
SMILESCC(=O)Nc1ccc(CCc2nc3ccc(C(=O)Nc4cccc(Br)c4)cc3[nH]2)cc1
InChIInChI=1S/C24H21BrN4O2/c1-15(30)26-19-9-5-16(6-10-19)7-12-23-28-21-11-8-17(13-22(21)29-23)24(31)27-20-4-2-3-18(25)14-20/h2-6,8-11,13-14H,7,12H2,1H3,(H,26,30)(H,27,31)(H,28,29)
InChIKeyOFNCLRZJNZNIPE-UHFFFAOYSA-N
MW477.36 g/mol
LogP5.32
Rot. Bonds6

About 2-[2-(4-acetamidophenyl)ethyl]-N-(3-bromophenyl)-3H-benzimidazole-5-carboxamide

2-[2-(4-acetamidophenyl)ethyl]-N-(3-bromophenyl)-3H-benzimidazole-5-carboxamide (PubChem CID 46335025) has the molecular formula C24H21BrN4O2 and a molecular weight of 477.36 g/mol. Its IUPAC name is 2-[2-(4-acetamidophenyl)ethyl]-N-(3-bromophenyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[2-(4-acetamidophenyl)ethyl]-N-(3-bromophenyl)-3H-benzimidazole-5-carboxamide
PubChem CID46335025
Molecular FormulaC24H21BrN4O2
Molecular Weight477.36 g/mol
Exact Mass476.08
IUPAC Name2-[2-(4-acetamidophenyl)ethyl]-N-(3-bromophenyl)-3H-benzimidazole-5-carboxamide
SMILESCC(=O)Nc1ccc(CCc2nc3ccc(C(=O)Nc4cccc(Br)c4)cc3[nH]2)cc1
InChIInChI=1S/C24H21BrN4O2/c1-15(30)26-19-9-5-16(6-10-19)7-12-23-28-21-11-8-17(13-22(21)29-23)24(31)27-20-4-2-3-18(25)14-20/h2-6,8-11,13-14H,7,12H2,1H3,(H,26,30)(H,27,31)(H,28,29)
InChIKeyOFNCLRZJNZNIPE-UHFFFAOYSA-N
XLogP5.32
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.36
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-acetamidophenyl)ethyl]-N-(2,3-dimethylphenyl)-3H-benzimidazole-5-carboxamide
CID 50789590
N-(3-methylsulfanylphenyl)-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide
CID 50789523
2-[2-(4-acetamidophenyl)ethyl]-N-(3-phenylpropyl)-3H-benzimidazole-5-carboxamide
CID 46335013
N-(4-fluorophenyl)-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide
CID 50789623
4-methyl-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]benzamide
CID 46328967
2-[2-(4-acetamidophenyl)ethyl]-N-(5-chloro-2,4-dimethoxyphenyl)-3H-benzimidazole-5-carboxamide
CID 46335008
N-(3,4-dimethoxyphenyl)-2-[2-[4-(2-methylpropanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide
CID 50789464
3-fluoro-4-methyl-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]benzamide
CID 46328987
4-chloro-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]benzamide
CID 46328956
2-[2-(4-acetamidophenyl)ethyl]-N-[(4-propoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 50789577
2-[2-(4-acetamidophenyl)ethyl]-N-[1-(furan-2-yl)propan-2-yl]-3H-benzimidazole-5-carboxamide
CID 50789480
N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-fluoro-4-methylbenzamide
CID 46290614

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-acetamidophenyl)ethyl]-N-(3-bromophenyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[2-(4-acetamidophenyl)ethyl]-N-(3-bromophenyl)-3H-benzimidazole-5-carboxamide (CID 46335025) is 2-[2-(4-acetamidophenyl)ethyl]-N-(3-bromophenyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[2-(4-acetamidophenyl)ethyl]-N-(3-bromophenyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[2-(4-acetamidophenyl)ethyl]-N-(3-bromophenyl)-3H-benzimidazole-5-carboxamide is CC(=O)Nc1ccc(CCc2nc3ccc(C(=O)Nc4cccc(Br)c4)cc3[nH]2)cc1.
What is the InChIKey of 2-[2-(4-acetamidophenyl)ethyl]-N-(3-bromophenyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is OFNCLRZJNZNIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN4O2/c1-15(30)26-19-9-5-16(6-10-19)7-12-23-28-21-11-8-17(13-22(21)29-23)24(31)27-20-4-2-3-18(25)14-20/h2-6,8-11,13-14H,7,12H2,1H3,(H,26,30)(H,27,31)(H,28,29).
What are the key properties of 2-[2-(4-acetamidophenyl)ethyl]-N-(3-bromophenyl)-3H-benzimidazole-5-carboxamide?
2-[2-(4-acetamidophenyl)ethyl]-N-(3-bromophenyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 477.36 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-acetamidophenyl)ethyl]-N-(3-bromophenyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 46335025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).