2,5-dibutyl-3-(ethoxymethyl)-6-(oxiran-2-ylmethoxymethyl)pyrazine

C19H32N2O3 — CID 170966166

IUPAC2,5-dibutyl-3-(ethoxymethyl)-6-(oxiran-2-ylmethoxymethyl)pyrazine
SMILESCCCCc1nc(COCC2CO2)c(CCCC)nc1COCC
InChIInChI=1S/C19H32N2O3/c1-4-7-9-16-18(13-22-6-3)20-17(10-8-5-2)19(21-16)14-23-11-15-12-24-15/h15H,4-14H2,1-3H3
InChIKeyNBISMWAZMRVWKS-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.61
Rot. Bonds13

About 2,5-dibutyl-3-(ethoxymethyl)-6-(oxiran-2-ylmethoxymethyl)pyrazine

2,5-dibutyl-3-(ethoxymethyl)-6-(oxiran-2-ylmethoxymethyl)pyrazine (PubChem CID 170966166) has the molecular formula C19H32N2O3 and a molecular weight of 336.48 g/mol. Its IUPAC name is 2,5-dibutyl-3-(ethoxymethyl)-6-(oxiran-2-ylmethoxymethyl)pyrazine.

Molecular Properties

Compound Name2,5-dibutyl-3-(ethoxymethyl)-6-(oxiran-2-ylmethoxymethyl)pyrazine
PubChem CID170966166
Molecular FormulaC19H32N2O3
Molecular Weight336.48 g/mol
Exact Mass336.24
IUPAC Name2,5-dibutyl-3-(ethoxymethyl)-6-(oxiran-2-ylmethoxymethyl)pyrazine
SMILESCCCCc1nc(COCC2CO2)c(CCCC)nc1COCC
InChIInChI=1S/C19H32N2O3/c1-4-7-9-16-18(13-22-6-3)20-17(10-8-5-2)19(21-16)14-23-11-15-12-24-15/h15H,4-14H2,1-3H3
InChIKeyNBISMWAZMRVWKS-UHFFFAOYSA-N
XLogP3.61
TPSA56.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dibutyl-3-(ethoxymethyl)-6-(oxiran-2-ylmethoxymethyl)pyrazine?
The IUPAC name of 2,5-dibutyl-3-(ethoxymethyl)-6-(oxiran-2-ylmethoxymethyl)pyrazine (CID 170966166) is 2,5-dibutyl-3-(ethoxymethyl)-6-(oxiran-2-ylmethoxymethyl)pyrazine.
What is the SMILES notation for 2,5-dibutyl-3-(ethoxymethyl)-6-(oxiran-2-ylmethoxymethyl)pyrazine?
The canonical SMILES for 2,5-dibutyl-3-(ethoxymethyl)-6-(oxiran-2-ylmethoxymethyl)pyrazine is CCCCc1nc(COCC2CO2)c(CCCC)nc1COCC.
What is the InChIKey of 2,5-dibutyl-3-(ethoxymethyl)-6-(oxiran-2-ylmethoxymethyl)pyrazine?
The InChIKey is NBISMWAZMRVWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O3/c1-4-7-9-16-18(13-22-6-3)20-17(10-8-5-2)19(21-16)14-23-11-15-12-24-15/h15H,4-14H2,1-3H3.
What are the key properties of 2,5-dibutyl-3-(ethoxymethyl)-6-(oxiran-2-ylmethoxymethyl)pyrazine?
2,5-dibutyl-3-(ethoxymethyl)-6-(oxiran-2-ylmethoxymethyl)pyrazine has a molecular weight of 336.48 g/mol, XLogP of 3.61, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibutyl-3-(ethoxymethyl)-6-(oxiran-2-ylmethoxymethyl)pyrazine is sourced from PubChem (CID 170966166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).