3-ethyl-4-hydroxy-1-(1-hydroxy-2-methylpropan-2-yl)-3,5,5-trimethylpiperazin-2-one

C13H26N2O3 — CID 70644598

IUPAC3-ethyl-4-hydroxy-1-(1-hydroxy-2-methylpropan-2-yl)-3,5,5-trimethylpiperazin-2-one
SMILESCCC1(C)C(=O)N(C(C)(C)CO)CC(C)(C)N1O
InChIInChI=1S/C13H26N2O3/c1-7-13(6)10(17)14(12(4,5)9-16)8-11(2,3)15(13)18/h16,18H,7-9H2,1-6H3
InChIKeyNTXGZEVGIUXZKH-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.24
Rot. Bonds3

About 3-ethyl-4-hydroxy-1-(1-hydroxy-2-methylpropan-2-yl)-3,5,5-trimethylpiperazin-2-one

3-ethyl-4-hydroxy-1-(1-hydroxy-2-methylpropan-2-yl)-3,5,5-trimethylpiperazin-2-one (PubChem CID 70644598) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-ethyl-4-hydroxy-1-(1-hydroxy-2-methylpropan-2-yl)-3,5,5-trimethylpiperazin-2-one.

Molecular Properties

Compound Name3-ethyl-4-hydroxy-1-(1-hydroxy-2-methylpropan-2-yl)-3,5,5-trimethylpiperazin-2-one
PubChem CID70644598
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name3-ethyl-4-hydroxy-1-(1-hydroxy-2-methylpropan-2-yl)-3,5,5-trimethylpiperazin-2-one
SMILESCCC1(C)C(=O)N(C(C)(C)CO)CC(C)(C)N1O
InChIInChI=1S/C13H26N2O3/c1-7-13(6)10(17)14(12(4,5)9-16)8-11(2,3)15(13)18/h16,18H,7-9H2,1-6H3
InChIKeyNTXGZEVGIUXZKH-UHFFFAOYSA-N
XLogP1.24
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-hydroxy-1-(1-hydroxy-2-methylpropan-2-yl)-3,5,5-trimethylpiperazin-2-one?
The IUPAC name of 3-ethyl-4-hydroxy-1-(1-hydroxy-2-methylpropan-2-yl)-3,5,5-trimethylpiperazin-2-one (CID 70644598) is 3-ethyl-4-hydroxy-1-(1-hydroxy-2-methylpropan-2-yl)-3,5,5-trimethylpiperazin-2-one.
What is the SMILES notation for 3-ethyl-4-hydroxy-1-(1-hydroxy-2-methylpropan-2-yl)-3,5,5-trimethylpiperazin-2-one?
The canonical SMILES for 3-ethyl-4-hydroxy-1-(1-hydroxy-2-methylpropan-2-yl)-3,5,5-trimethylpiperazin-2-one is CCC1(C)C(=O)N(C(C)(C)CO)CC(C)(C)N1O.
What is the InChIKey of 3-ethyl-4-hydroxy-1-(1-hydroxy-2-methylpropan-2-yl)-3,5,5-trimethylpiperazin-2-one?
The InChIKey is NTXGZEVGIUXZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-7-13(6)10(17)14(12(4,5)9-16)8-11(2,3)15(13)18/h16,18H,7-9H2,1-6H3.
What are the key properties of 3-ethyl-4-hydroxy-1-(1-hydroxy-2-methylpropan-2-yl)-3,5,5-trimethylpiperazin-2-one?
3-ethyl-4-hydroxy-1-(1-hydroxy-2-methylpropan-2-yl)-3,5,5-trimethylpiperazin-2-one has a molecular weight of 258.36 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-hydroxy-1-(1-hydroxy-2-methylpropan-2-yl)-3,5,5-trimethylpiperazin-2-one is sourced from PubChem (CID 70644598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).