1-but-3-ynyl-3,6-diethylpiperazine-2,5-dione

C12H18N2O2 — CID 64972522

IUPAC1-but-3-ynyl-3,6-diethylpiperazine-2,5-dione
SMILESC#CCCN1C(=O)C(CC)NC(=O)C1CC
InChIInChI=1S/C12H18N2O2/c1-4-7-8-14-10(6-3)11(15)13-9(5-2)12(14)16/h1,9-10H,5-8H2,2-3H3,(H,13,15)
InChIKeyGMATVRMBXRHWRF-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.53
Rot. Bonds4

About 1-but-3-ynyl-3,6-diethylpiperazine-2,5-dione

1-but-3-ynyl-3,6-diethylpiperazine-2,5-dione (PubChem CID 64972522) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-but-3-ynyl-3,6-diethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-but-3-ynyl-3,6-diethylpiperazine-2,5-dione
PubChem CID64972522
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name1-but-3-ynyl-3,6-diethylpiperazine-2,5-dione
SMILESC#CCCN1C(=O)C(CC)NC(=O)C1CC
InChIInChI=1S/C12H18N2O2/c1-4-7-8-14-10(6-3)11(15)13-9(5-2)12(14)16/h1,9-10H,5-8H2,2-3H3,(H,13,15)
InChIKeyGMATVRMBXRHWRF-UHFFFAOYSA-N
XLogP0.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-but-3-ynyl-3-cyclopropyl-6-ethylpiperazine-2,5-dione
CID 64972450
6-ethyl-1-hex-5-ynyl-3-propylpiperazine-2,5-dione
CID 106210830
1-(3,3-dimethylbutyl)-3,6-diethylpiperazine-2,5-dione
CID 64901256
1-(2-cyclohexylethyl)-3,6-diethylpiperazine-2,5-dione
CID 64964026
6-ethyl-3-propyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione
CID 106432992
6-ethyl-3-(2-methylpropyl)-1-pent-3-ynylpiperazine-2,5-dione
CID 116645570
3,6-diethyl-1-[(4-ethylcyclohexyl)methyl]piperazine-2,5-dione
CID 64968208
1-(cyclopentylmethyl)-3,6-diethylpiperazine-2,5-dione
CID 64902210
3,6-diethyl-1-[2-(2-methylprop-2-enoxy)ethyl]piperazine-2,5-dione
CID 114469770
1-[(2,2-dimethylcyclopropyl)methyl]-3,6-diethylpiperazine-2,5-dione
CID 114109548
1-[(1,4-dimethylpiperidin-4-yl)methyl]-3,6-diethylpiperazine-2,5-dione
CID 107165375
3,6-diethyl-1-[(4-methylcyclohexyl)methyl]piperazine-2,5-dione
CID 64970352

Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynyl-3,6-diethylpiperazine-2,5-dione?
The IUPAC name of 1-but-3-ynyl-3,6-diethylpiperazine-2,5-dione (CID 64972522) is 1-but-3-ynyl-3,6-diethylpiperazine-2,5-dione.
What is the SMILES notation for 1-but-3-ynyl-3,6-diethylpiperazine-2,5-dione?
The canonical SMILES for 1-but-3-ynyl-3,6-diethylpiperazine-2,5-dione is C#CCCN1C(=O)C(CC)NC(=O)C1CC.
What is the InChIKey of 1-but-3-ynyl-3,6-diethylpiperazine-2,5-dione?
The InChIKey is GMATVRMBXRHWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-4-7-8-14-10(6-3)11(15)13-9(5-2)12(14)16/h1,9-10H,5-8H2,2-3H3,(H,13,15).
What are the key properties of 1-but-3-ynyl-3,6-diethylpiperazine-2,5-dione?
1-but-3-ynyl-3,6-diethylpiperazine-2,5-dione has a molecular weight of 222.29 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynyl-3,6-diethylpiperazine-2,5-dione is sourced from PubChem (CID 64972522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).