5-(1-adamantyloxymethyl)-2-(1-methylcyclohexyl)-1H-imidazole

C21H32N2O — CID 141021603

IUPAC5-(1-adamantyloxymethyl)-2-(1-methylcyclohexyl)-1H-imidazole
SMILESCC1(c2ncc(COC34CC5CC(CC(C5)C3)C4)[nH]2)CCCCC1
InChIInChI=1S/C21H32N2O/c1-20(5-3-2-4-6-20)19-22-13-18(23-19)14-24-21-10-15-7-16(11-21)9-17(8-15)12-21/h13,15-17H,2-12,14H2,1H3,(H,22,23)
InChIKeyPSTHYABUAYGHHT-UHFFFAOYSA-N
MW328.50 g/mol
LogP5.12
Rot. Bonds4

About 5-(1-adamantyloxymethyl)-2-(1-methylcyclohexyl)-1H-imidazole

5-(1-adamantyloxymethyl)-2-(1-methylcyclohexyl)-1H-imidazole (PubChem CID 141021603) has the molecular formula C21H32N2O and a molecular weight of 328.50 g/mol. Its IUPAC name is 5-(1-adamantyloxymethyl)-2-(1-methylcyclohexyl)-1H-imidazole.

Molecular Properties

Compound Name5-(1-adamantyloxymethyl)-2-(1-methylcyclohexyl)-1H-imidazole
PubChem CID141021603
Molecular FormulaC21H32N2O
Molecular Weight328.50 g/mol
Exact Mass328.25
IUPAC Name5-(1-adamantyloxymethyl)-2-(1-methylcyclohexyl)-1H-imidazole
SMILESCC1(c2ncc(COC34CC5CC(CC(C5)C3)C4)[nH]2)CCCCC1
InChIInChI=1S/C21H32N2O/c1-20(5-3-2-4-6-20)19-22-13-18(23-19)14-24-21-10-15-7-16(11-21)9-17(8-15)12-21/h13,15-17H,2-12,14H2,1H3,(H,22,23)
InChIKeyPSTHYABUAYGHHT-UHFFFAOYSA-N
XLogP5.12
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(1-adamantyloxymethyl)-2-(1-methylcyclohexyl)-1H-imidazole?
The IUPAC name of 5-(1-adamantyloxymethyl)-2-(1-methylcyclohexyl)-1H-imidazole (CID 141021603) is 5-(1-adamantyloxymethyl)-2-(1-methylcyclohexyl)-1H-imidazole.
What is the SMILES notation for 5-(1-adamantyloxymethyl)-2-(1-methylcyclohexyl)-1H-imidazole?
The canonical SMILES for 5-(1-adamantyloxymethyl)-2-(1-methylcyclohexyl)-1H-imidazole is CC1(c2ncc(COC34CC5CC(CC(C5)C3)C4)[nH]2)CCCCC1.
What is the InChIKey of 5-(1-adamantyloxymethyl)-2-(1-methylcyclohexyl)-1H-imidazole?
The InChIKey is PSTHYABUAYGHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O/c1-20(5-3-2-4-6-20)19-22-13-18(23-19)14-24-21-10-15-7-16(11-21)9-17(8-15)12-21/h13,15-17H,2-12,14H2,1H3,(H,22,23).
What are the key properties of 5-(1-adamantyloxymethyl)-2-(1-methylcyclohexyl)-1H-imidazole?
5-(1-adamantyloxymethyl)-2-(1-methylcyclohexyl)-1H-imidazole has a molecular weight of 328.50 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantyloxymethyl)-2-(1-methylcyclohexyl)-1H-imidazole is sourced from PubChem (CID 141021603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).