1,7-dibutyl-4-ethyl-2,6-dioxa-7-azabicyclo[2.2.2]octane

C15H29NO2 — CID 71212838

IUPAC1,7-dibutyl-4-ethyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
SMILESCCCCN1CC2(CC)COC1(CCCC)OC2
InChIInChI=1S/C15H29NO2/c1-4-7-9-15-16(10-8-5-2)11-14(6-3,12-17-15)13-18-15/h4-13H2,1-3H3
InChIKeyCFOURSRETKKKCH-UHFFFAOYSA-N
MW255.40 g/mol
LogP3.39
Rot. Bonds7

About 1,7-dibutyl-4-ethyl-2,6-dioxa-7-azabicyclo[2.2.2]octane

1,7-dibutyl-4-ethyl-2,6-dioxa-7-azabicyclo[2.2.2]octane (PubChem CID 71212838) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is 1,7-dibutyl-4-ethyl-2,6-dioxa-7-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1,7-dibutyl-4-ethyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
PubChem CID71212838
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Name1,7-dibutyl-4-ethyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
SMILESCCCCN1CC2(CC)COC1(CCCC)OC2
InChIInChI=1S/C15H29NO2/c1-4-7-9-15-16(10-8-5-2)11-14(6-3,12-17-15)13-18-15/h4-13H2,1-3H3
InChIKeyCFOURSRETKKKCH-UHFFFAOYSA-N
XLogP3.39
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,7-dibutyl-4-ethyl-2,6-dioxa-7-azabicyclo[2.2.2]octane?
The IUPAC name of 1,7-dibutyl-4-ethyl-2,6-dioxa-7-azabicyclo[2.2.2]octane (CID 71212838) is 1,7-dibutyl-4-ethyl-2,6-dioxa-7-azabicyclo[2.2.2]octane.
What is the SMILES notation for 1,7-dibutyl-4-ethyl-2,6-dioxa-7-azabicyclo[2.2.2]octane?
The canonical SMILES for 1,7-dibutyl-4-ethyl-2,6-dioxa-7-azabicyclo[2.2.2]octane is CCCCN1CC2(CC)COC1(CCCC)OC2.
What is the InChIKey of 1,7-dibutyl-4-ethyl-2,6-dioxa-7-azabicyclo[2.2.2]octane?
The InChIKey is CFOURSRETKKKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2/c1-4-7-9-15-16(10-8-5-2)11-14(6-3,12-17-15)13-18-15/h4-13H2,1-3H3.
What are the key properties of 1,7-dibutyl-4-ethyl-2,6-dioxa-7-azabicyclo[2.2.2]octane?
1,7-dibutyl-4-ethyl-2,6-dioxa-7-azabicyclo[2.2.2]octane has a molecular weight of 255.40 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dibutyl-4-ethyl-2,6-dioxa-7-azabicyclo[2.2.2]octane is sourced from PubChem (CID 71212838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).