2-[2-[2-[[3-(pyrazol-1-ylmethyl)-1-adamantyl]oxy]ethoxy]ethoxy]ethanol

C20H32N2O4 — CID 89498881

IUPAC2-[2-[2-[[3-(pyrazol-1-ylmethyl)-1-adamantyl]oxy]ethoxy]ethoxy]ethanol
SMILESOCCOCCOCCOC12CC3CC(CC(Cn4cccn4)(C3)C1)C2
InChIInChI=1S/C20H32N2O4/c23-4-5-24-6-7-25-8-9-26-20-13-17-10-18(14-20)12-19(11-17,15-20)16-22-3-1-2-21-22/h1-3,17-18,23H,4-16H2
InChIKeyKODJGYTZPUQNFG-UHFFFAOYSA-N
MW364.49 g/mol
LogP2.26
Rot. Bonds11

About 2-[2-[2-[[3-(pyrazol-1-ylmethyl)-1-adamantyl]oxy]ethoxy]ethoxy]ethanol

2-[2-[2-[[3-(pyrazol-1-ylmethyl)-1-adamantyl]oxy]ethoxy]ethoxy]ethanol (PubChem CID 89498881) has the molecular formula C20H32N2O4 and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-[2-[2-[[3-(pyrazol-1-ylmethyl)-1-adamantyl]oxy]ethoxy]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[2-[[3-(pyrazol-1-ylmethyl)-1-adamantyl]oxy]ethoxy]ethoxy]ethanol
PubChem CID89498881
Molecular FormulaC20H32N2O4
Molecular Weight364.49 g/mol
Exact Mass364.24
IUPAC Name2-[2-[2-[[3-(pyrazol-1-ylmethyl)-1-adamantyl]oxy]ethoxy]ethoxy]ethanol
SMILESOCCOCCOCCOC12CC3CC(CC(Cn4cccn4)(C3)C1)C2
InChIInChI=1S/C20H32N2O4/c23-4-5-24-6-7-25-8-9-26-20-13-17-10-18(14-20)12-19(11-17,15-20)16-22-3-1-2-21-22/h1-3,17-18,23H,4-16H2
InChIKeyKODJGYTZPUQNFG-UHFFFAOYSA-N
XLogP2.26
TPSA65.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[3-(pyrazol-1-ylmethyl)-1-adamantyl]oxy]ethoxy]ethoxy]ethanol?
The IUPAC name of 2-[2-[2-[[3-(pyrazol-1-ylmethyl)-1-adamantyl]oxy]ethoxy]ethoxy]ethanol (CID 89498881) is 2-[2-[2-[[3-(pyrazol-1-ylmethyl)-1-adamantyl]oxy]ethoxy]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[2-[[3-(pyrazol-1-ylmethyl)-1-adamantyl]oxy]ethoxy]ethoxy]ethanol?
The canonical SMILES for 2-[2-[2-[[3-(pyrazol-1-ylmethyl)-1-adamantyl]oxy]ethoxy]ethoxy]ethanol is OCCOCCOCCOC12CC3CC(CC(Cn4cccn4)(C3)C1)C2.
What is the InChIKey of 2-[2-[2-[[3-(pyrazol-1-ylmethyl)-1-adamantyl]oxy]ethoxy]ethoxy]ethanol?
The InChIKey is KODJGYTZPUQNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O4/c23-4-5-24-6-7-25-8-9-26-20-13-17-10-18(14-20)12-19(11-17,15-20)16-22-3-1-2-21-22/h1-3,17-18,23H,4-16H2.
What are the key properties of 2-[2-[2-[[3-(pyrazol-1-ylmethyl)-1-adamantyl]oxy]ethoxy]ethoxy]ethanol?
2-[2-[2-[[3-(pyrazol-1-ylmethyl)-1-adamantyl]oxy]ethoxy]ethoxy]ethanol has a molecular weight of 364.49 g/mol, XLogP of 2.26, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[3-(pyrazol-1-ylmethyl)-1-adamantyl]oxy]ethoxy]ethoxy]ethanol is sourced from PubChem (CID 89498881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).