5-(1-adamantyloxymethyl)-2-cyclohept-4-en-1-yl-1H-imidazole

C21H30N2O — CID 141021580

IUPAC5-(1-adamantyloxymethyl)-2-cyclohept-4-en-1-yl-1H-imidazole
SMILESC1=CCCC(c2ncc(COC34CC5CC(CC(C5)C3)C4)[nH]2)CC1
InChIInChI=1S/C21H30N2O/c1-2-4-6-18(5-3-1)20-22-13-19(23-20)14-24-21-10-15-7-16(11-21)9-17(8-15)12-21/h1-2,13,15-18H,3-12,14H2,(H,22,23)
InChIKeyNQWKLWKMYCKQAI-UHFFFAOYSA-N
MW326.48 g/mol
LogP5.11
Rot. Bonds4

About 5-(1-adamantyloxymethyl)-2-cyclohept-4-en-1-yl-1H-imidazole

5-(1-adamantyloxymethyl)-2-cyclohept-4-en-1-yl-1H-imidazole (PubChem CID 141021580) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is 5-(1-adamantyloxymethyl)-2-cyclohept-4-en-1-yl-1H-imidazole.

Molecular Properties

Compound Name5-(1-adamantyloxymethyl)-2-cyclohept-4-en-1-yl-1H-imidazole
PubChem CID141021580
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC Name5-(1-adamantyloxymethyl)-2-cyclohept-4-en-1-yl-1H-imidazole
SMILESC1=CCCC(c2ncc(COC34CC5CC(CC(C5)C3)C4)[nH]2)CC1
InChIInChI=1S/C21H30N2O/c1-2-4-6-18(5-3-1)20-22-13-19(23-20)14-24-21-10-15-7-16(11-21)9-17(8-15)12-21/h1-2,13,15-18H,3-12,14H2,(H,22,23)
InChIKeyNQWKLWKMYCKQAI-UHFFFAOYSA-N
XLogP5.11
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-adamantyloxymethyl)-2-cyclohept-4-en-1-yl-1H-imidazole?
The IUPAC name of 5-(1-adamantyloxymethyl)-2-cyclohept-4-en-1-yl-1H-imidazole (CID 141021580) is 5-(1-adamantyloxymethyl)-2-cyclohept-4-en-1-yl-1H-imidazole.
What is the SMILES notation for 5-(1-adamantyloxymethyl)-2-cyclohept-4-en-1-yl-1H-imidazole?
The canonical SMILES for 5-(1-adamantyloxymethyl)-2-cyclohept-4-en-1-yl-1H-imidazole is C1=CCCC(c2ncc(COC34CC5CC(CC(C5)C3)C4)[nH]2)CC1.
What is the InChIKey of 5-(1-adamantyloxymethyl)-2-cyclohept-4-en-1-yl-1H-imidazole?
The InChIKey is NQWKLWKMYCKQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O/c1-2-4-6-18(5-3-1)20-22-13-19(23-20)14-24-21-10-15-7-16(11-21)9-17(8-15)12-21/h1-2,13,15-18H,3-12,14H2,(H,22,23).
What are the key properties of 5-(1-adamantyloxymethyl)-2-cyclohept-4-en-1-yl-1H-imidazole?
5-(1-adamantyloxymethyl)-2-cyclohept-4-en-1-yl-1H-imidazole has a molecular weight of 326.48 g/mol, XLogP of 5.11, 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-cyclohept-4-en-1-yl-1H-imidazole is sourced from PubChem (CID 141021580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).