5-[2-(1-adamantyl)ethyl]-2-heptan-4-yl-1H-imidazole

C22H36N2 — CID 141021585

IUPAC5-[2-(1-adamantyl)ethyl]-2-heptan-4-yl-1H-imidazole
SMILESCCCC(CCC)c1ncc(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIInChI=1S/C22H36N2/c1-3-5-19(6-4-2)21-23-15-20(24-21)7-8-22-12-16-9-17(13-22)11-18(10-16)14-22/h15-19H,3-14H2,1-2H3,(H,23,24)
InChIKeyDKYYLBACGDEJQK-UHFFFAOYSA-N
MW328.54 g/mol
LogP6.24
Rot. Bonds8

About 5-[2-(1-adamantyl)ethyl]-2-heptan-4-yl-1H-imidazole

5-[2-(1-adamantyl)ethyl]-2-heptan-4-yl-1H-imidazole (PubChem CID 141021585) has the molecular formula C22H36N2 and a molecular weight of 328.54 g/mol. Its IUPAC name is 5-[2-(1-adamantyl)ethyl]-2-heptan-4-yl-1H-imidazole.

Molecular Properties

Compound Name5-[2-(1-adamantyl)ethyl]-2-heptan-4-yl-1H-imidazole
PubChem CID141021585
Molecular FormulaC22H36N2
Molecular Weight328.54 g/mol
Exact Mass328.29
IUPAC Name5-[2-(1-adamantyl)ethyl]-2-heptan-4-yl-1H-imidazole
SMILESCCCC(CCC)c1ncc(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIInChI=1S/C22H36N2/c1-3-5-19(6-4-2)21-23-15-20(24-21)7-8-22-12-16-9-17(13-22)11-18(10-16)14-22/h15-19H,3-14H2,1-2H3,(H,23,24)
InChIKeyDKYYLBACGDEJQK-UHFFFAOYSA-N
XLogP6.24
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-adamantyl)ethyl]-2-heptan-4-yl-1H-imidazole?
The IUPAC name of 5-[2-(1-adamantyl)ethyl]-2-heptan-4-yl-1H-imidazole (CID 141021585) is 5-[2-(1-adamantyl)ethyl]-2-heptan-4-yl-1H-imidazole.
What is the SMILES notation for 5-[2-(1-adamantyl)ethyl]-2-heptan-4-yl-1H-imidazole?
The canonical SMILES for 5-[2-(1-adamantyl)ethyl]-2-heptan-4-yl-1H-imidazole is CCCC(CCC)c1ncc(CCC23CC4CC(CC(C4)C2)C3)[nH]1.
What is the InChIKey of 5-[2-(1-adamantyl)ethyl]-2-heptan-4-yl-1H-imidazole?
The InChIKey is DKYYLBACGDEJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2/c1-3-5-19(6-4-2)21-23-15-20(24-21)7-8-22-12-16-9-17(13-22)11-18(10-16)14-22/h15-19H,3-14H2,1-2H3,(H,23,24).
What are the key properties of 5-[2-(1-adamantyl)ethyl]-2-heptan-4-yl-1H-imidazole?
5-[2-(1-adamantyl)ethyl]-2-heptan-4-yl-1H-imidazole has a molecular weight of 328.54 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-adamantyl)ethyl]-2-heptan-4-yl-1H-imidazole is sourced from PubChem (CID 141021585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).