2-(1-adamantylmethyl)-5-(2-phenylethyl)-1H-imidazole-4-carboxylic acid

C23H28N2O2 — CID 18405566

IUPAC2-(1-adamantylmethyl)-5-(2-phenylethyl)-1H-imidazole-4-carboxylic acid
SMILESO=C(O)c1nc(CC23CC4CC(CC(C4)C2)C3)[nH]c1CCc1ccccc1
InChIInChI=1S/C23H28N2O2/c26-22(27)21-19(7-6-15-4-2-1-3-5-15)24-20(25-21)14-23-11-16-8-17(12-23)10-18(9-16)13-23/h1-5,16-18H,6-14H2,(H,24,25)(H,26,27)
InChIKeyJBJBVDCYMQKABS-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.65
Rot. Bonds6

About 2-(1-adamantylmethyl)-5-(2-phenylethyl)-1H-imidazole-4-carboxylic acid

2-(1-adamantylmethyl)-5-(2-phenylethyl)-1H-imidazole-4-carboxylic acid (PubChem CID 18405566) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-(1-adamantylmethyl)-5-(2-phenylethyl)-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-adamantylmethyl)-5-(2-phenylethyl)-1H-imidazole-4-carboxylic acid
PubChem CID18405566
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name2-(1-adamantylmethyl)-5-(2-phenylethyl)-1H-imidazole-4-carboxylic acid
SMILESO=C(O)c1nc(CC23CC4CC(CC(C4)C2)C3)[nH]c1CCc1ccccc1
InChIInChI=1S/C23H28N2O2/c26-22(27)21-19(7-6-15-4-2-1-3-5-15)24-20(25-21)14-23-11-16-8-17(12-23)10-18(9-16)13-23/h1-5,16-18H,6-14H2,(H,24,25)(H,26,27)
InChIKeyJBJBVDCYMQKABS-UHFFFAOYSA-N
XLogP4.65
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylmethyl)-5-(2-phenylethyl)-1H-imidazole-4-carboxylic acid?
The IUPAC name of 2-(1-adamantylmethyl)-5-(2-phenylethyl)-1H-imidazole-4-carboxylic acid (CID 18405566) is 2-(1-adamantylmethyl)-5-(2-phenylethyl)-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 2-(1-adamantylmethyl)-5-(2-phenylethyl)-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 2-(1-adamantylmethyl)-5-(2-phenylethyl)-1H-imidazole-4-carboxylic acid is O=C(O)c1nc(CC23CC4CC(CC(C4)C2)C3)[nH]c1CCc1ccccc1.
What is the InChIKey of 2-(1-adamantylmethyl)-5-(2-phenylethyl)-1H-imidazole-4-carboxylic acid?
The InChIKey is JBJBVDCYMQKABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2/c26-22(27)21-19(7-6-15-4-2-1-3-5-15)24-20(25-21)14-23-11-16-8-17(12-23)10-18(9-16)13-23/h1-5,16-18H,6-14H2,(H,24,25)(H,26,27).
What are the key properties of 2-(1-adamantylmethyl)-5-(2-phenylethyl)-1H-imidazole-4-carboxylic acid?
2-(1-adamantylmethyl)-5-(2-phenylethyl)-1H-imidazole-4-carboxylic acid has a molecular weight of 364.49 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethyl)-5-(2-phenylethyl)-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 18405566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).