5-[2-(1-adamantyl)ethyl]-2-(2,6-dimethylphenyl)-1H-imidazole-4-carboxylic acid

C24H30N2O2 — CID 18405333

IUPAC5-[2-(1-adamantyl)ethyl]-2-(2,6-dimethylphenyl)-1H-imidazole-4-carboxylic acid
SMILESCc1cccc(C)c1-c1nc(C(=O)O)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIInChI=1S/C24H30N2O2/c1-14-4-3-5-15(2)20(14)22-25-19(21(26-22)23(27)28)6-7-24-11-16-8-17(12-24)10-18(9-16)13-24/h3-5,16-18H,6-13H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyISHCMAQSZAFSIR-UHFFFAOYSA-N
MW378.52 g/mol
LogP5.54
Rot. Bonds5

About 5-[2-(1-adamantyl)ethyl]-2-(2,6-dimethylphenyl)-1H-imidazole-4-carboxylic acid

5-[2-(1-adamantyl)ethyl]-2-(2,6-dimethylphenyl)-1H-imidazole-4-carboxylic acid (PubChem CID 18405333) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 5-[2-(1-adamantyl)ethyl]-2-(2,6-dimethylphenyl)-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-(1-adamantyl)ethyl]-2-(2,6-dimethylphenyl)-1H-imidazole-4-carboxylic acid
PubChem CID18405333
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name5-[2-(1-adamantyl)ethyl]-2-(2,6-dimethylphenyl)-1H-imidazole-4-carboxylic acid
SMILESCc1cccc(C)c1-c1nc(C(=O)O)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIInChI=1S/C24H30N2O2/c1-14-4-3-5-15(2)20(14)22-25-19(21(26-22)23(27)28)6-7-24-11-16-8-17(12-24)10-18(9-16)13-24/h3-5,16-18H,6-13H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyISHCMAQSZAFSIR-UHFFFAOYSA-N
XLogP5.54
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-adamantyl)ethyl]-2-(2,6-dimethylphenyl)-1H-imidazole-4-carboxylic acid?
The IUPAC name of 5-[2-(1-adamantyl)ethyl]-2-(2,6-dimethylphenyl)-1H-imidazole-4-carboxylic acid (CID 18405333) is 5-[2-(1-adamantyl)ethyl]-2-(2,6-dimethylphenyl)-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 5-[2-(1-adamantyl)ethyl]-2-(2,6-dimethylphenyl)-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 5-[2-(1-adamantyl)ethyl]-2-(2,6-dimethylphenyl)-1H-imidazole-4-carboxylic acid is Cc1cccc(C)c1-c1nc(C(=O)O)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1.
What is the InChIKey of 5-[2-(1-adamantyl)ethyl]-2-(2,6-dimethylphenyl)-1H-imidazole-4-carboxylic acid?
The InChIKey is ISHCMAQSZAFSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-14-4-3-5-15(2)20(14)22-25-19(21(26-22)23(27)28)6-7-24-11-16-8-17(12-24)10-18(9-16)13-24/h3-5,16-18H,6-13H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 5-[2-(1-adamantyl)ethyl]-2-(2,6-dimethylphenyl)-1H-imidazole-4-carboxylic acid?
5-[2-(1-adamantyl)ethyl]-2-(2,6-dimethylphenyl)-1H-imidazole-4-carboxylic acid has a molecular weight of 378.52 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-adamantyl)ethyl]-2-(2,6-dimethylphenyl)-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 18405333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).