2-[5-[2-(1-adamantyl)ethyl]-2-methylphenyl]-1H-imidazole-5-carboxylic acid

C23H28N2O2 — CID 57247800

IUPAC2-[5-[2-(1-adamantyl)ethyl]-2-methylphenyl]-1H-imidazole-5-carboxylic acid
SMILESCc1ccc(CCC23CC4CC(CC(C4)C2)C3)cc1-c1ncc(C(=O)O)[nH]1
InChIInChI=1S/C23H28N2O2/c1-14-2-3-15(9-19(14)21-24-13-20(25-21)22(26)27)4-5-23-10-16-6-17(11-23)8-18(7-16)12-23/h2-3,9,13,16-18H,4-8,10-12H2,1H3,(H,24,25)(H,26,27)
InChIKeyNBGGTSSIOYBREC-UHFFFAOYSA-N
MW364.49 g/mol
LogP5.23
Rot. Bonds5

About 2-[5-[2-(1-adamantyl)ethyl]-2-methylphenyl]-1H-imidazole-5-carboxylic acid

2-[5-[2-(1-adamantyl)ethyl]-2-methylphenyl]-1H-imidazole-5-carboxylic acid (PubChem CID 57247800) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-[5-[2-(1-adamantyl)ethyl]-2-methylphenyl]-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[5-[2-(1-adamantyl)ethyl]-2-methylphenyl]-1H-imidazole-5-carboxylic acid
PubChem CID57247800
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name2-[5-[2-(1-adamantyl)ethyl]-2-methylphenyl]-1H-imidazole-5-carboxylic acid
SMILESCc1ccc(CCC23CC4CC(CC(C4)C2)C3)cc1-c1ncc(C(=O)O)[nH]1
InChIInChI=1S/C23H28N2O2/c1-14-2-3-15(9-19(14)21-24-13-20(25-21)22(26)27)4-5-23-10-16-6-17(11-23)8-18(7-16)12-23/h2-3,9,13,16-18H,4-8,10-12H2,1H3,(H,24,25)(H,26,27)
InChIKeyNBGGTSSIOYBREC-UHFFFAOYSA-N
XLogP5.23
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(1-adamantyl)ethyl]-2-methylphenyl]-1H-imidazole-5-carboxylic acid?
The IUPAC name of 2-[5-[2-(1-adamantyl)ethyl]-2-methylphenyl]-1H-imidazole-5-carboxylic acid (CID 57247800) is 2-[5-[2-(1-adamantyl)ethyl]-2-methylphenyl]-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 2-[5-[2-(1-adamantyl)ethyl]-2-methylphenyl]-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 2-[5-[2-(1-adamantyl)ethyl]-2-methylphenyl]-1H-imidazole-5-carboxylic acid is Cc1ccc(CCC23CC4CC(CC(C4)C2)C3)cc1-c1ncc(C(=O)O)[nH]1.
What is the InChIKey of 2-[5-[2-(1-adamantyl)ethyl]-2-methylphenyl]-1H-imidazole-5-carboxylic acid?
The InChIKey is NBGGTSSIOYBREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-14-2-3-15(9-19(14)21-24-13-20(25-21)22(26)27)4-5-23-10-16-6-17(11-23)8-18(7-16)12-23/h2-3,9,13,16-18H,4-8,10-12H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[5-[2-(1-adamantyl)ethyl]-2-methylphenyl]-1H-imidazole-5-carboxylic acid?
2-[5-[2-(1-adamantyl)ethyl]-2-methylphenyl]-1H-imidazole-5-carboxylic acid has a molecular weight of 364.49 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(1-adamantyl)ethyl]-2-methylphenyl]-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 57247800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).