[4-(1-adamantyl)-2-methoxyphenyl]-imidazol-1-ylmethanone

C21H24N2O2 — CID 2954025

IUPAC[4-(1-adamantyl)-2-methoxyphenyl]-imidazol-1-ylmethanone
SMILESCOc1cc(C23CC4CC(CC(C4)C2)C3)ccc1C(=O)n1ccnc1
InChIInChI=1S/C21H24N2O2/c1-25-19-9-17(2-3-18(19)20(24)23-5-4-22-13-23)21-10-14-6-15(11-21)8-16(7-14)12-21/h2-5,9,13-16H,6-8,10-12H2,1H3
InChIKeyOBJCXONGSPAMNV-UHFFFAOYSA-N
MW336.44 g/mol
LogP4.05
Rot. Bonds3

About [4-(1-adamantyl)-2-methoxyphenyl]-imidazol-1-ylmethanone

[4-(1-adamantyl)-2-methoxyphenyl]-imidazol-1-ylmethanone (PubChem CID 2954025) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is [4-(1-adamantyl)-2-methoxyphenyl]-imidazol-1-ylmethanone.

Molecular Properties

Compound Name[4-(1-adamantyl)-2-methoxyphenyl]-imidazol-1-ylmethanone
PubChem CID2954025
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name[4-(1-adamantyl)-2-methoxyphenyl]-imidazol-1-ylmethanone
SMILESCOc1cc(C23CC4CC(CC(C4)C2)C3)ccc1C(=O)n1ccnc1
InChIInChI=1S/C21H24N2O2/c1-25-19-9-17(2-3-18(19)20(24)23-5-4-22-13-23)21-10-14-6-15(11-21)8-16(7-14)12-21/h2-5,9,13-16H,6-8,10-12H2,1H3
InChIKeyOBJCXONGSPAMNV-UHFFFAOYSA-N
XLogP4.05
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(1-adamantyl)-2-methoxyphenyl]-imidazol-1-ylmethanone?
The IUPAC name of [4-(1-adamantyl)-2-methoxyphenyl]-imidazol-1-ylmethanone (CID 2954025) is [4-(1-adamantyl)-2-methoxyphenyl]-imidazol-1-ylmethanone.
What is the SMILES notation for [4-(1-adamantyl)-2-methoxyphenyl]-imidazol-1-ylmethanone?
The canonical SMILES for [4-(1-adamantyl)-2-methoxyphenyl]-imidazol-1-ylmethanone is COc1cc(C23CC4CC(CC(C4)C2)C3)ccc1C(=O)n1ccnc1.
What is the InChIKey of [4-(1-adamantyl)-2-methoxyphenyl]-imidazol-1-ylmethanone?
The InChIKey is OBJCXONGSPAMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-25-19-9-17(2-3-18(19)20(24)23-5-4-22-13-23)21-10-14-6-15(11-21)8-16(7-14)12-21/h2-5,9,13-16H,6-8,10-12H2,1H3.
What are the key properties of [4-(1-adamantyl)-2-methoxyphenyl]-imidazol-1-ylmethanone?
[4-(1-adamantyl)-2-methoxyphenyl]-imidazol-1-ylmethanone has a molecular weight of 336.44 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-adamantyl)-2-methoxyphenyl]-imidazol-1-ylmethanone is sourced from PubChem (CID 2954025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).