6-methyl-1-(3-methylcyclohexyl)-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylic acid

C25H31N3O3 — CID 138488767

IUPAC6-methyl-1-(3-methylcyclohexyl)-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylic acid
SMILESCc1cc2c(cc1C(=O)O)nc(Nc1ccc(OC(C)C)cc1)n2C1CCCC(C)C1
InChIInChI=1S/C25H31N3O3/c1-15(2)31-20-10-8-18(9-11-20)26-25-27-22-14-21(24(29)30)17(4)13-23(22)28(25)19-7-5-6-16(3)12-19/h8-11,13-16,19H,5-7,12H2,1-4H3,(H,26,27)(H,29,30)
InChIKeyLDKYFTJREYUKCL-UHFFFAOYSA-N
MW421.54 g/mol
LogP6.32
Rot. Bonds6

About 6-methyl-1-(3-methylcyclohexyl)-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylic acid

6-methyl-1-(3-methylcyclohexyl)-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylic acid (PubChem CID 138488767) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 6-methyl-1-(3-methylcyclohexyl)-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-(3-methylcyclohexyl)-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylic acid
PubChem CID138488767
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name6-methyl-1-(3-methylcyclohexyl)-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylic acid
SMILESCc1cc2c(cc1C(=O)O)nc(Nc1ccc(OC(C)C)cc1)n2C1CCCC(C)C1
InChIInChI=1S/C25H31N3O3/c1-15(2)31-20-10-8-18(9-11-20)26-25-27-22-14-21(24(29)30)17(4)13-23(22)28(25)19-7-5-6-16(3)12-19/h8-11,13-16,19H,5-7,12H2,1-4H3,(H,26,27)(H,29,30)
InChIKeyLDKYFTJREYUKCL-UHFFFAOYSA-N
XLogP6.32
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 ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(3-methylcyclohexyl)-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylic acid?
The IUPAC name of 6-methyl-1-(3-methylcyclohexyl)-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylic acid (CID 138488767) is 6-methyl-1-(3-methylcyclohexyl)-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 6-methyl-1-(3-methylcyclohexyl)-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylic acid?
The canonical SMILES for 6-methyl-1-(3-methylcyclohexyl)-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylic acid is Cc1cc2c(cc1C(=O)O)nc(Nc1ccc(OC(C)C)cc1)n2C1CCCC(C)C1.
What is the InChIKey of 6-methyl-1-(3-methylcyclohexyl)-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylic acid?
The InChIKey is LDKYFTJREYUKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-15(2)31-20-10-8-18(9-11-20)26-25-27-22-14-21(24(29)30)17(4)13-23(22)28(25)19-7-5-6-16(3)12-19/h8-11,13-16,19H,5-7,12H2,1-4H3,(H,26,27)(H,29,30).
What are the key properties of 6-methyl-1-(3-methylcyclohexyl)-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylic acid?
6-methyl-1-(3-methylcyclohexyl)-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylic acid has a molecular weight of 421.54 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(3-methylcyclohexyl)-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 138488767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).