1-but-3-ynyl-3-cyclopropyl-6-ethylpiperazine-2,5-dione

C13H18N2O2 — CID 64972450

IUPAC1-but-3-ynyl-3-cyclopropyl-6-ethylpiperazine-2,5-dione
SMILESC#CCCN1C(=O)C(C2CC2)NC(=O)C1CC
InChIInChI=1S/C13H18N2O2/c1-3-5-8-15-10(4-2)12(16)14-11(13(15)17)9-6-7-9/h1,9-11H,4-8H2,2H3,(H,14,16)
InChIKeyRZPDRNMOUCIEMN-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.53
Rot. Bonds4

About 1-but-3-ynyl-3-cyclopropyl-6-ethylpiperazine-2,5-dione

1-but-3-ynyl-3-cyclopropyl-6-ethylpiperazine-2,5-dione (PubChem CID 64972450) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-but-3-ynyl-3-cyclopropyl-6-ethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-but-3-ynyl-3-cyclopropyl-6-ethylpiperazine-2,5-dione
PubChem CID64972450
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1-but-3-ynyl-3-cyclopropyl-6-ethylpiperazine-2,5-dione
SMILESC#CCCN1C(=O)C(C2CC2)NC(=O)C1CC
InChIInChI=1S/C13H18N2O2/c1-3-5-8-15-10(4-2)12(16)14-11(13(15)17)9-6-7-9/h1,9-11H,4-8H2,2H3,(H,14,16)
InChIKeyRZPDRNMOUCIEMN-UHFFFAOYSA-N
XLogP0.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
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-3,6-diethylpiperazine-2,5-dione
CID 64972522
1-but-3-enyl-3-cyclopropyl-6-ethylpiperazine-2,5-dione
CID 113466174
3-cyclopropyl-6-ethyl-1-(2-methylsulfonylethyl)piperazine-2,5-dione
CID 64884857
3-cyclopropyl-1,6-dipropylpiperazine-2,5-dione
CID 64886190
6-ethyl-1-hex-5-ynyl-3-propylpiperazine-2,5-dione
CID 106210830
3-cyclopropyl-6-ethyl-1-[2-(oxan-2-yl)ethyl]piperazine-2,5-dione
CID 106002965
3-cyclohexyl-1-(cyclopropylmethyl)-6-ethylpiperazine-2,5-dione
CID 64887557
3-cyclopropyl-6-ethyl-1-[(4-fluorophenyl)methyl]piperazine-2,5-dione
CID 64885620
3-cyclopropyl-6-ethyl-1-(2-pyridin-3-ylethyl)piperazine-2,5-dione
CID 64963576
1-[(4-bromophenyl)methyl]-3-cyclopropyl-6-ethylpiperazine-2,5-dione
CID 64885048
3-cyclopropyl-6-ethyl-1-(oxan-2-ylmethyl)piperazine-2,5-dione
CID 64885044
3-cyclopropyl-6-ethyl-1-(thian-2-ylmethyl)piperazine-2,5-dione
CID 80612398

Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynyl-3-cyclopropyl-6-ethylpiperazine-2,5-dione?
The IUPAC name of 1-but-3-ynyl-3-cyclopropyl-6-ethylpiperazine-2,5-dione (CID 64972450) is 1-but-3-ynyl-3-cyclopropyl-6-ethylpiperazine-2,5-dione.
What is the SMILES notation for 1-but-3-ynyl-3-cyclopropyl-6-ethylpiperazine-2,5-dione?
The canonical SMILES for 1-but-3-ynyl-3-cyclopropyl-6-ethylpiperazine-2,5-dione is C#CCCN1C(=O)C(C2CC2)NC(=O)C1CC.
What is the InChIKey of 1-but-3-ynyl-3-cyclopropyl-6-ethylpiperazine-2,5-dione?
The InChIKey is RZPDRNMOUCIEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-3-5-8-15-10(4-2)12(16)14-11(13(15)17)9-6-7-9/h1,9-11H,4-8H2,2H3,(H,14,16).
What are the key properties of 1-but-3-ynyl-3-cyclopropyl-6-ethylpiperazine-2,5-dione?
1-but-3-ynyl-3-cyclopropyl-6-ethylpiperazine-2,5-dione has a molecular weight of 234.30 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-cyclopropyl-6-ethylpiperazine-2,5-dione is sourced from PubChem (CID 64972450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).