3-ethyl-6-propan-2-yl-1-prop-2-ynylpiperazine-2,5-dione

C12H18N2O2 — CID 64963679

IUPAC3-ethyl-6-propan-2-yl-1-prop-2-ynylpiperazine-2,5-dione
SMILESC#CCN1C(=O)C(CC)NC(=O)C1C(C)C
InChIInChI=1S/C12H18N2O2/c1-5-7-14-10(8(3)4)11(15)13-9(6-2)12(14)16/h1,8-10H,6-7H2,2-4H3,(H,13,15)
InChIKeyWFNZAQLWQVJOIS-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.38
Rot. Bonds3

About 3-ethyl-6-propan-2-yl-1-prop-2-ynylpiperazine-2,5-dione

3-ethyl-6-propan-2-yl-1-prop-2-ynylpiperazine-2,5-dione (PubChem CID 64963679) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-ethyl-6-propan-2-yl-1-prop-2-ynylpiperazine-2,5-dione.

Molecular Properties

Compound Name3-ethyl-6-propan-2-yl-1-prop-2-ynylpiperazine-2,5-dione
PubChem CID64963679
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name3-ethyl-6-propan-2-yl-1-prop-2-ynylpiperazine-2,5-dione
SMILESC#CCN1C(=O)C(CC)NC(=O)C1C(C)C
InChIInChI=1S/C12H18N2O2/c1-5-7-14-10(8(3)4)11(15)13-9(6-2)12(14)16/h1,8-10H,6-7H2,2-4H3,(H,13,15)
InChIKeyWFNZAQLWQVJOIS-UHFFFAOYSA-N
XLogP0.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-ethyl-6-propan-2-yl-1-prop-2-ynylpiperazine-2,5-dione with MolForge

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Launch Full Analysis

Related Compounds

3-ethyl-1-(2-methylpropyl)-6-propan-2-ylpiperazine-2,5-dione
CID 64901263
3-ethyl-1-(2-methyl-3-methylsulfanylpropyl)-6-propan-2-ylpiperazine-2,5-dione
CID 64972041
3-ethyl-6-propan-2-yl-1-(2-propan-2-yloxyethyl)piperazine-2,5-dione
CID 64901074
3-ethyl-6-propan-2-yl-1-(2-propan-2-ylsulfonylethyl)piperazine-2,5-dione
CID 106733557
3-ethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-6-propan-2-ylpiperazine-2,5-dione
CID 115943732
3-ethyl-6-propan-2-yl-1-(2,2,3,3-tetramethylcyclopropyl)piperazine-2,5-dione
CID 79351077
3-ethyl-1-[(1-methylpyrrolidin-3-yl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 64963527
3-ethyl-1-(3-methylbutan-2-yl)-6-propan-2-ylpiperazine-2,5-dione
CID 64959747
3-ethyl-1-[(5-methyloxolan-2-yl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 103141807
6-butan-2-yl-3-ethyl-1-(3-methylbutyl)piperazine-2,5-dione
CID 64901459
3-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 106409230
1-(2-but-3-enoxyethyl)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione
CID 106409840

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-propan-2-yl-1-prop-2-ynylpiperazine-2,5-dione?
The IUPAC name of 3-ethyl-6-propan-2-yl-1-prop-2-ynylpiperazine-2,5-dione (CID 64963679) is 3-ethyl-6-propan-2-yl-1-prop-2-ynylpiperazine-2,5-dione.
What is the SMILES notation for 3-ethyl-6-propan-2-yl-1-prop-2-ynylpiperazine-2,5-dione?
The canonical SMILES for 3-ethyl-6-propan-2-yl-1-prop-2-ynylpiperazine-2,5-dione is C#CCN1C(=O)C(CC)NC(=O)C1C(C)C.
What is the InChIKey of 3-ethyl-6-propan-2-yl-1-prop-2-ynylpiperazine-2,5-dione?
The InChIKey is WFNZAQLWQVJOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-5-7-14-10(8(3)4)11(15)13-9(6-2)12(14)16/h1,8-10H,6-7H2,2-4H3,(H,13,15).
What are the key properties of 3-ethyl-6-propan-2-yl-1-prop-2-ynylpiperazine-2,5-dione?
3-ethyl-6-propan-2-yl-1-prop-2-ynylpiperazine-2,5-dione has a molecular weight of 222.29 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-propan-2-yl-1-prop-2-ynylpiperazine-2,5-dione is sourced from PubChem (CID 64963679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).