6-methoxy-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazole-5-carboxylic acid

C28H37N3O3 — CID 118318183

IUPAC6-methoxy-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazole-5-carboxylic acid
SMILESCOc1cc2c(cc1C(=O)O)nc(Nc1ccc(C(C)C)cc1)n2C1CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C28H37N3O3/c1-17(2)18-8-10-19(11-9-18)29-26-30-22-12-21(25(32)33)24(34-7)13-23(22)31(26)20-14-27(3,4)16-28(5,6)15-20/h8-13,17,20H,14-16H2,1-7H3,(H,29,30)(H,32,33)
InChIKeyHUPJFEWGSQNHNM-UHFFFAOYSA-N
MW463.62 g/mol
LogP7.39
Rot. Bonds6

About 6-methoxy-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazole-5-carboxylic acid

6-methoxy-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazole-5-carboxylic acid (PubChem CID 118318183) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is 6-methoxy-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name6-methoxy-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazole-5-carboxylic acid
PubChem CID118318183
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Name6-methoxy-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazole-5-carboxylic acid
SMILESCOc1cc2c(cc1C(=O)O)nc(Nc1ccc(C(C)C)cc1)n2C1CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C28H37N3O3/c1-17(2)18-8-10-19(11-9-18)29-26-30-22-12-21(25(32)33)24(34-7)13-23(22)31(26)20-14-27(3,4)16-28(5,6)15-20/h8-13,17,20H,14-16H2,1-7H3,(H,29,30)(H,32,33)
InChIKeyHUPJFEWGSQNHNM-UHFFFAOYSA-N
XLogP7.39
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 6-methoxy-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazole-5-carboxylic acid (CID 118318183) is 6-methoxy-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 6-methoxy-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 6-methoxy-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazole-5-carboxylic acid is COc1cc2c(cc1C(=O)O)nc(Nc1ccc(C(C)C)cc1)n2C1CC(C)(C)CC(C)(C)C1.
What is the InChIKey of 6-methoxy-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazole-5-carboxylic acid?
The InChIKey is HUPJFEWGSQNHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-17(2)18-8-10-19(11-9-18)29-26-30-22-12-21(25(32)33)24(34-7)13-23(22)31(26)20-14-27(3,4)16-28(5,6)15-20/h8-13,17,20H,14-16H2,1-7H3,(H,29,30)(H,32,33).
What are the key properties of 6-methoxy-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazole-5-carboxylic acid?
6-methoxy-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazole-5-carboxylic acid has a molecular weight of 463.62 g/mol, XLogP of 7.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 118318183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).