3-ethyl-1-(oxan-4-ylmethyl)piperazin-2-one

C12H22N2O2 — CID 63602279

IUPAC3-ethyl-1-(oxan-4-ylmethyl)piperazin-2-one
SMILESCCC1NCCN(CC2CCOCC2)C1=O
InChIInChI=1S/C12H22N2O2/c1-2-11-12(15)14(6-5-13-11)9-10-3-7-16-8-4-10/h10-11,13H,2-9H2,1H3
InChIKeyPGTUEZCTBFYCED-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.62
Rot. Bonds3

About 3-ethyl-1-(oxan-4-ylmethyl)piperazin-2-one

3-ethyl-1-(oxan-4-ylmethyl)piperazin-2-one (PubChem CID 63602279) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-ethyl-1-(oxan-4-ylmethyl)piperazin-2-one.

Molecular Properties

Compound Name3-ethyl-1-(oxan-4-ylmethyl)piperazin-2-one
PubChem CID63602279
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name3-ethyl-1-(oxan-4-ylmethyl)piperazin-2-one
SMILESCCC1NCCN(CC2CCOCC2)C1=O
InChIInChI=1S/C12H22N2O2/c1-2-11-12(15)14(6-5-13-11)9-10-3-7-16-8-4-10/h10-11,13H,2-9H2,1H3
InChIKeyPGTUEZCTBFYCED-UHFFFAOYSA-N
XLogP0.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(oxan-4-ylmethyl)piperazin-2-one?
The IUPAC name of 3-ethyl-1-(oxan-4-ylmethyl)piperazin-2-one (CID 63602279) is 3-ethyl-1-(oxan-4-ylmethyl)piperazin-2-one.
What is the SMILES notation for 3-ethyl-1-(oxan-4-ylmethyl)piperazin-2-one?
The canonical SMILES for 3-ethyl-1-(oxan-4-ylmethyl)piperazin-2-one is CCC1NCCN(CC2CCOCC2)C1=O.
What is the InChIKey of 3-ethyl-1-(oxan-4-ylmethyl)piperazin-2-one?
The InChIKey is PGTUEZCTBFYCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-2-11-12(15)14(6-5-13-11)9-10-3-7-16-8-4-10/h10-11,13H,2-9H2,1H3.
What are the key properties of 3-ethyl-1-(oxan-4-ylmethyl)piperazin-2-one?
3-ethyl-1-(oxan-4-ylmethyl)piperazin-2-one has a molecular weight of 226.32 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(oxan-4-ylmethyl)piperazin-2-one is sourced from PubChem (CID 63602279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).