3-cyclohexyl-1-prop-2-ynylpiperazine-2,5-dione

C13H18N2O2 — CID 64963666

IUPAC3-cyclohexyl-1-prop-2-ynylpiperazine-2,5-dione
SMILESC#CCN1CC(=O)NC(C2CCCCC2)C1=O
InChIInChI=1S/C13H18N2O2/c1-2-8-15-9-11(16)14-12(13(15)17)10-6-4-3-5-7-10/h1,10,12H,3-9H2,(H,14,16)
InChIKeyYULXJMQEBJEUMO-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.53
Rot. Bonds2

About 3-cyclohexyl-1-prop-2-ynylpiperazine-2,5-dione

3-cyclohexyl-1-prop-2-ynylpiperazine-2,5-dione (PubChem CID 64963666) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-cyclohexyl-1-prop-2-ynylpiperazine-2,5-dione.

Molecular Properties

Compound Name3-cyclohexyl-1-prop-2-ynylpiperazine-2,5-dione
PubChem CID64963666
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3-cyclohexyl-1-prop-2-ynylpiperazine-2,5-dione
SMILESC#CCN1CC(=O)NC(C2CCCCC2)C1=O
InChIInChI=1S/C13H18N2O2/c1-2-8-15-9-11(16)14-12(13(15)17)10-6-4-3-5-7-10/h1,10,12H,3-9H2,(H,14,16)
InChIKeyYULXJMQEBJEUMO-UHFFFAOYSA-N
XLogP0.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-prop-2-ynylpiperazine-2,5-dione?
The IUPAC name of 3-cyclohexyl-1-prop-2-ynylpiperazine-2,5-dione (CID 64963666) is 3-cyclohexyl-1-prop-2-ynylpiperazine-2,5-dione.
What is the SMILES notation for 3-cyclohexyl-1-prop-2-ynylpiperazine-2,5-dione?
The canonical SMILES for 3-cyclohexyl-1-prop-2-ynylpiperazine-2,5-dione is C#CCN1CC(=O)NC(C2CCCCC2)C1=O.
What is the InChIKey of 3-cyclohexyl-1-prop-2-ynylpiperazine-2,5-dione?
The InChIKey is YULXJMQEBJEUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-2-8-15-9-11(16)14-12(13(15)17)10-6-4-3-5-7-10/h1,10,12H,3-9H2,(H,14,16).
What are the key properties of 3-cyclohexyl-1-prop-2-ynylpiperazine-2,5-dione?
3-cyclohexyl-1-prop-2-ynylpiperazine-2,5-dione has a molecular weight of 234.30 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-prop-2-ynylpiperazine-2,5-dione is sourced from PubChem (CID 64963666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).