4-methyl-2-(4-propan-2-yloxyanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid

C27H35N3O3 — CID 118318466

IUPAC4-methyl-2-(4-propan-2-yloxyanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1nc(Nc1ccc(OC(C)C)cc1)n2[C@@H]1C[C@H](C)CC(C)(C)C1
InChIInChI=1S/C27H35N3O3/c1-16(2)33-21-9-7-19(8-10-21)28-26-29-24-18(4)22(25(31)32)11-12-23(24)30(26)20-13-17(3)14-27(5,6)15-20/h7-12,16-17,20H,13-15H2,1-6H3,(H,28,29)(H,31,32)/t17-,20+/m0/s1
InChIKeyJMPPSUZBOWTPDM-FXAWDEMLSA-N
MW449.60 g/mol
LogP6.96
Rot. Bonds6

About 4-methyl-2-(4-propan-2-yloxyanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid

4-methyl-2-(4-propan-2-yloxyanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid (PubChem CID 118318466) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 4-methyl-2-(4-propan-2-yloxyanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(4-propan-2-yloxyanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
PubChem CID118318466
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name4-methyl-2-(4-propan-2-yloxyanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1nc(Nc1ccc(OC(C)C)cc1)n2[C@@H]1C[C@H](C)CC(C)(C)C1
InChIInChI=1S/C27H35N3O3/c1-16(2)33-21-9-7-19(8-10-21)28-26-29-24-18(4)22(25(31)32)11-12-23(24)30(26)20-13-17(3)14-27(5,6)15-20/h7-12,16-17,20H,13-15H2,1-6H3,(H,28,29)(H,31,32)/t17-,20+/m0/s1
InChIKeyJMPPSUZBOWTPDM-FXAWDEMLSA-N
XLogP6.96
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-propan-2-yloxyanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-(4-propan-2-yloxyanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid (CID 118318466) is 4-methyl-2-(4-propan-2-yloxyanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(4-propan-2-yloxyanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-(4-propan-2-yloxyanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid is Cc1c(C(=O)O)ccc2c1nc(Nc1ccc(OC(C)C)cc1)n2[C@@H]1C[C@H](C)CC(C)(C)C1.
What is the InChIKey of 4-methyl-2-(4-propan-2-yloxyanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?
The InChIKey is JMPPSUZBOWTPDM-FXAWDEMLSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-16(2)33-21-9-7-19(8-10-21)28-26-29-24-18(4)22(25(31)32)11-12-23(24)30(26)20-13-17(3)14-27(5,6)15-20/h7-12,16-17,20H,13-15H2,1-6H3,(H,28,29)(H,31,32)/t17-,20+/m0/s1.
What are the key properties of 4-methyl-2-(4-propan-2-yloxyanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?
4-methyl-2-(4-propan-2-yloxyanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid has a molecular weight of 449.60 g/mol, XLogP of 6.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-propan-2-yloxyanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 118318466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).