1-(3,3-dimethylbutan-2-yl)-6-ethylpiperazine-2,5-dione

C12H22N2O2 — CID 104830226

IUPAC1-(3,3-dimethylbutan-2-yl)-6-ethylpiperazine-2,5-dione
SMILESCCC1C(=O)NCC(=O)N1C(C)C(C)(C)C
InChIInChI=1S/C12H22N2O2/c1-6-9-11(16)13-7-10(15)14(9)8(2)12(3,4)5/h8-9H,6-7H2,1-5H3,(H,13,16)
InChIKeyZHLNLGWXLQRZOL-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.16
Rot. Bonds2

About 1-(3,3-dimethylbutan-2-yl)-6-ethylpiperazine-2,5-dione

1-(3,3-dimethylbutan-2-yl)-6-ethylpiperazine-2,5-dione (PubChem CID 104830226) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-(3,3-dimethylbutan-2-yl)-6-ethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(3,3-dimethylbutan-2-yl)-6-ethylpiperazine-2,5-dione
PubChem CID104830226
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name1-(3,3-dimethylbutan-2-yl)-6-ethylpiperazine-2,5-dione
SMILESCCC1C(=O)NCC(=O)N1C(C)C(C)(C)C
InChIInChI=1S/C12H22N2O2/c1-6-9-11(16)13-7-10(15)14(9)8(2)12(3,4)5/h8-9H,6-7H2,1-5H3,(H,13,16)
InChIKeyZHLNLGWXLQRZOL-UHFFFAOYSA-N
XLogP1.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutan-2-yl)-6-ethylpiperazine-2,5-dione?
The IUPAC name of 1-(3,3-dimethylbutan-2-yl)-6-ethylpiperazine-2,5-dione (CID 104830226) is 1-(3,3-dimethylbutan-2-yl)-6-ethylpiperazine-2,5-dione.
What is the SMILES notation for 1-(3,3-dimethylbutan-2-yl)-6-ethylpiperazine-2,5-dione?
The canonical SMILES for 1-(3,3-dimethylbutan-2-yl)-6-ethylpiperazine-2,5-dione is CCC1C(=O)NCC(=O)N1C(C)C(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbutan-2-yl)-6-ethylpiperazine-2,5-dione?
The InChIKey is ZHLNLGWXLQRZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-6-9-11(16)13-7-10(15)14(9)8(2)12(3,4)5/h8-9H,6-7H2,1-5H3,(H,13,16).
What are the key properties of 1-(3,3-dimethylbutan-2-yl)-6-ethylpiperazine-2,5-dione?
1-(3,3-dimethylbutan-2-yl)-6-ethylpiperazine-2,5-dione has a molecular weight of 226.32 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutan-2-yl)-6-ethylpiperazine-2,5-dione is sourced from PubChem (CID 104830226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).