3,3-diethyl-6-methyl-1-pent-4-ynylpiperazine-2,5-dione

C14H22N2O2 — CID 114160170

IUPAC3,3-diethyl-6-methyl-1-pent-4-ynylpiperazine-2,5-dione
SMILESC#CCCCN1C(=O)C(CC)(CC)NC(=O)C1C
InChIInChI=1S/C14H22N2O2/c1-5-8-9-10-16-11(4)12(17)15-14(6-2,7-3)13(16)18/h1,11H,6-10H2,2-4H3,(H,15,17)
InChIKeyBINNKLZQHAXXLR-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.31
Rot. Bonds5

About 3,3-diethyl-6-methyl-1-pent-4-ynylpiperazine-2,5-dione

3,3-diethyl-6-methyl-1-pent-4-ynylpiperazine-2,5-dione (PubChem CID 114160170) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3,3-diethyl-6-methyl-1-pent-4-ynylpiperazine-2,5-dione.

Molecular Properties

Compound Name3,3-diethyl-6-methyl-1-pent-4-ynylpiperazine-2,5-dione
PubChem CID114160170
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name3,3-diethyl-6-methyl-1-pent-4-ynylpiperazine-2,5-dione
SMILESC#CCCCN1C(=O)C(CC)(CC)NC(=O)C1C
InChIInChI=1S/C14H22N2O2/c1-5-8-9-10-16-11(4)12(17)15-14(6-2,7-3)13(16)18/h1,11H,6-10H2,2-4H3,(H,15,17)
InChIKeyBINNKLZQHAXXLR-UHFFFAOYSA-N
XLogP1.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-6-methyl-1-pent-4-ynylpiperazine-2,5-dione?
The IUPAC name of 3,3-diethyl-6-methyl-1-pent-4-ynylpiperazine-2,5-dione (CID 114160170) is 3,3-diethyl-6-methyl-1-pent-4-ynylpiperazine-2,5-dione.
What is the SMILES notation for 3,3-diethyl-6-methyl-1-pent-4-ynylpiperazine-2,5-dione?
The canonical SMILES for 3,3-diethyl-6-methyl-1-pent-4-ynylpiperazine-2,5-dione is C#CCCCN1C(=O)C(CC)(CC)NC(=O)C1C.
What is the InChIKey of 3,3-diethyl-6-methyl-1-pent-4-ynylpiperazine-2,5-dione?
The InChIKey is BINNKLZQHAXXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-5-8-9-10-16-11(4)12(17)15-14(6-2,7-3)13(16)18/h1,11H,6-10H2,2-4H3,(H,15,17).
What are the key properties of 3,3-diethyl-6-methyl-1-pent-4-ynylpiperazine-2,5-dione?
3,3-diethyl-6-methyl-1-pent-4-ynylpiperazine-2,5-dione has a molecular weight of 250.34 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-6-methyl-1-pent-4-ynylpiperazine-2,5-dione is sourced from PubChem (CID 114160170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).