4-[[2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetyl]amino]benzoic acid

C26H25N3O3 — CID 84572954

IUPAC4-[[2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetyl]amino]benzoic acid
SMILESCC(C)(C)c1ccc(-c2nc3ccccc3n2CC(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C26H25N3O3/c1-26(2,3)19-12-8-17(9-13-19)24-28-21-6-4-5-7-22(21)29(24)16-23(30)27-20-14-10-18(11-15-20)25(31)32/h4-15H,16H2,1-3H3,(H,27,30)(H,31,32)
InChIKeyJYFACYWPNGXJEX-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.34
Rot. Bonds5

About 4-[[2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetyl]amino]benzoic acid

4-[[2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetyl]amino]benzoic acid (PubChem CID 84572954) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 4-[[2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetyl]amino]benzoic acid
PubChem CID84572954
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name4-[[2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetyl]amino]benzoic acid
SMILESCC(C)(C)c1ccc(-c2nc3ccccc3n2CC(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C26H25N3O3/c1-26(2,3)19-12-8-17(9-13-19)24-28-21-6-4-5-7-22(21)29(24)16-23(30)27-20-14-10-18(11-15-20)25(31)32/h4-15H,16H2,1-3H3,(H,27,30)(H,31,32)
InChIKeyJYFACYWPNGXJEX-UHFFFAOYSA-N
XLogP5.34
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-tert-butylphenyl)-2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetamide
CID 84571294
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-N-(4-chlorophenyl)acetamide
CID 84572790
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-N-(3-chlorophenyl)acetamide
CID 84571223
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 84572802
N-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)benzimidazol-1-yl]acetamide
CID 17033040
N-(4-tert-butylphenyl)-2-[2-(2-chlorophenyl)benzimidazol-1-yl]acetamide
CID 5252722
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(4-methylphenyl)ethanone
CID 84571531
N-(4-fluorophenyl)-2-(2-phenylbenzimidazol-1-yl)acetamide
CID 17032697
N-(4-tert-butylphenyl)-2-[2-(hydroxymethyl)benzimidazol-1-yl]acetamide
CID 4566508
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-N-(2-methylpropyl)acetamide
CID 84571354
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(3,4-dimethylphenyl)ethanone
CID 84571634
N-(4-tert-butylphenyl)-2-[2-(1-hydroxyethyl)benzimidazol-1-yl]acetamide
CID 112787797

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetyl]amino]benzoic acid (CID 84572954) is 4-[[2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetyl]amino]benzoic acid is CC(C)(C)c1ccc(-c2nc3ccccc3n2CC(=O)Nc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetyl]amino]benzoic acid?
The InChIKey is JYFACYWPNGXJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-26(2,3)19-12-8-17(9-13-19)24-28-21-6-4-5-7-22(21)29(24)16-23(30)27-20-14-10-18(11-15-20)25(31)32/h4-15H,16H2,1-3H3,(H,27,30)(H,31,32).
What are the key properties of 4-[[2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetyl]amino]benzoic acid?
4-[[2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetyl]amino]benzoic acid has a molecular weight of 427.50 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 84572954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).