2-(4-ethoxyanilino)-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid

C25H31N3O3 — CID 123567017

IUPAC2-(4-ethoxyanilino)-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid
SMILESCCOc1ccc(Nc2nc3cc(C(=O)O)ccc3n2C2CC(C)CC(C)(C)C2)cc1
InChIInChI=1S/C25H31N3O3/c1-5-31-20-9-7-18(8-10-20)26-24-27-21-13-17(23(29)30)6-11-22(21)28(24)19-12-16(2)14-25(3,4)15-19/h6-11,13,16,19H,5,12,14-15H2,1-4H3,(H,26,27)(H,29,30)
InChIKeyMKNBKCVZWYOYAC-UHFFFAOYSA-N
MW421.54 g/mol
LogP6.26
Rot. Bonds6

About 2-(4-ethoxyanilino)-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid

2-(4-ethoxyanilino)-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid (PubChem CID 123567017) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-(4-ethoxyanilino)-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-ethoxyanilino)-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid
PubChem CID123567017
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name2-(4-ethoxyanilino)-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid
SMILESCCOc1ccc(Nc2nc3cc(C(=O)O)ccc3n2C2CC(C)CC(C)(C)C2)cc1
InChIInChI=1S/C25H31N3O3/c1-5-31-20-9-7-18(8-10-20)26-24-27-21-13-17(23(29)30)6-11-22(21)28(24)19-12-16(2)14-25(3,4)15-19/h6-11,13,16,19H,5,12,14-15H2,1-4H3,(H,26,27)(H,29,30)
InChIKeyMKNBKCVZWYOYAC-UHFFFAOYSA-N
XLogP6.26
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 137446873
2-[4-(trifluoromethoxy)anilino]-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 118318553
2-[4-(difluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid
CID 118310469
2-[4-(difluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 137446836
2-(4-ethylanilino)-N,N-dimethyl-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide
CID 118318513
2-(4-ethylanilino)-N,N-dimethyl-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide
CID 118318455
2-[2-(4-cyanoanilino)-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetic acid
CID 139419409
1-[(1R,5R)-3-(hydroxymethyl)-3,5-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid
CID 126481775
2-[2-(4-cyanoanilino)-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetic acid
CID 118310354
(2S)-2-[[2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid
CID 162596241
N-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetamide
CID 118318469
4-[2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxybutanoic acid
CID 118310671

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyanilino)-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(4-ethoxyanilino)-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid (CID 123567017) is 2-(4-ethoxyanilino)-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-ethoxyanilino)-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(4-ethoxyanilino)-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid is CCOc1ccc(Nc2nc3cc(C(=O)O)ccc3n2C2CC(C)CC(C)(C)C2)cc1.
What is the InChIKey of 2-(4-ethoxyanilino)-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid?
The InChIKey is MKNBKCVZWYOYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-5-31-20-9-7-18(8-10-20)26-24-27-21-13-17(23(29)30)6-11-22(21)28(24)19-12-16(2)14-25(3,4)15-19/h6-11,13,16,19H,5,12,14-15H2,1-4H3,(H,26,27)(H,29,30).
What are the key properties of 2-(4-ethoxyanilino)-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid?
2-(4-ethoxyanilino)-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid has a molecular weight of 421.54 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyanilino)-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 123567017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).