3-butan-2-yl-1-pent-3-ynyl-6-propan-2-ylpiperazine-2,5-dione

C16H26N2O2 — CID 116645603

IUPAC3-butan-2-yl-1-pent-3-ynyl-6-propan-2-ylpiperazine-2,5-dione
SMILESCC#CCCN1C(=O)C(C(C)CC)NC(=O)C1C(C)C
InChIInChI=1S/C16H26N2O2/c1-6-8-9-10-18-14(11(3)4)15(19)17-13(16(18)20)12(5)7-2/h11-14H,7,9-10H2,1-5H3,(H,17,19)
InChIKeyXSEXRTONYWMSDM-UHFFFAOYSA-N
MW278.40 g/mol
LogP1.80
Rot. Bonds5

About 3-butan-2-yl-1-pent-3-ynyl-6-propan-2-ylpiperazine-2,5-dione

3-butan-2-yl-1-pent-3-ynyl-6-propan-2-ylpiperazine-2,5-dione (PubChem CID 116645603) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 3-butan-2-yl-1-pent-3-ynyl-6-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-1-pent-3-ynyl-6-propan-2-ylpiperazine-2,5-dione
PubChem CID116645603
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name3-butan-2-yl-1-pent-3-ynyl-6-propan-2-ylpiperazine-2,5-dione
SMILESCC#CCCN1C(=O)C(C(C)CC)NC(=O)C1C(C)C
InChIInChI=1S/C16H26N2O2/c1-6-8-9-10-18-14(11(3)4)15(19)17-13(16(18)20)12(5)7-2/h11-14H,7,9-10H2,1-5H3,(H,17,19)
InChIKeyXSEXRTONYWMSDM-UHFFFAOYSA-N
XLogP1.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-butan-2-yl-1-pent-3-ynyl-6-propan-2-ylpiperazine-2,5-dione with MolForge

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Related Compounds

3-butan-2-yl-1-(2,2-dimethylbutyl)-6-propan-2-ylpiperazine-2,5-dione
CID 103465503
3-butan-2-yl-1-(2-methoxy-2-methylpropyl)-6-propan-2-ylpiperazine-2,5-dione
CID 104766455
3,3-diethyl-1-pent-3-ynyl-6-propan-2-ylpiperazine-2,5-dione
CID 116645652
6-butan-2-yl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)piperazine-2,5-dione
CID 64872817
1-(3-methylbutyl)-3,6-di(propan-2-yl)piperazine-2,5-dione
CID 64872808
6-butan-2-yl-3-propan-2-yl-1-(2-propan-2-yloxyethyl)piperazine-2,5-dione
CID 64873399
3-butan-2-yl-1-hexan-3-yl-6-propan-2-ylpiperazine-2,5-dione
CID 64969105
6-butan-2-yl-1-(3-ethoxypropyl)-3-propan-2-ylpiperazine-2,5-dione
CID 65178143
1-but-3-enyl-3,6-di(propan-2-yl)piperazine-2,5-dione
CID 113466183
3,6-di(butan-2-yl)-1-[(E)-3-chloroprop-2-enyl]piperazine-2,5-dione
CID 107902198
3-butan-2-yl-1-(1-methylcyclopentyl)-6-propan-2-ylpiperazine-2,5-dione
CID 64973556
3-butan-2-yl-6-propan-2-yl-1-(thiolan-3-yl)piperazine-2,5-dione
CID 103065061

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-pent-3-ynyl-6-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of 3-butan-2-yl-1-pent-3-ynyl-6-propan-2-ylpiperazine-2,5-dione (CID 116645603) is 3-butan-2-yl-1-pent-3-ynyl-6-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-1-pent-3-ynyl-6-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for 3-butan-2-yl-1-pent-3-ynyl-6-propan-2-ylpiperazine-2,5-dione is CC#CCCN1C(=O)C(C(C)CC)NC(=O)C1C(C)C.
What is the InChIKey of 3-butan-2-yl-1-pent-3-ynyl-6-propan-2-ylpiperazine-2,5-dione?
The InChIKey is XSEXRTONYWMSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-6-8-9-10-18-14(11(3)4)15(19)17-13(16(18)20)12(5)7-2/h11-14H,7,9-10H2,1-5H3,(H,17,19).
What are the key properties of 3-butan-2-yl-1-pent-3-ynyl-6-propan-2-ylpiperazine-2,5-dione?
3-butan-2-yl-1-pent-3-ynyl-6-propan-2-ylpiperazine-2,5-dione has a molecular weight of 278.40 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-pent-3-ynyl-6-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 116645603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).