4-[1-(3-oxopiperazin-1-yl)butan-2-yl]piperazine-2,6-dione

C12H20N4O3 — CID 166631267

IUPAC4-[1-(3-oxopiperazin-1-yl)butan-2-yl]piperazine-2,6-dione
SMILESCCC(CN1CCNC(=O)C1)N1CC(=O)NC(=O)C1
InChIInChI=1S/C12H20N4O3/c1-2-9(5-15-4-3-13-10(17)6-15)16-7-11(18)14-12(19)8-16/h9H,2-8H2,1H3,(H,13,17)(H,14,18,19)
InChIKeyIHOKLIYBAGXFBC-UHFFFAOYSA-N
MW268.32 g/mol
LogP-1.84
Rot. Bonds4

About 4-[1-(3-oxopiperazin-1-yl)butan-2-yl]piperazine-2,6-dione

4-[1-(3-oxopiperazin-1-yl)butan-2-yl]piperazine-2,6-dione (PubChem CID 166631267) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 4-[1-(3-oxopiperazin-1-yl)butan-2-yl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[1-(3-oxopiperazin-1-yl)butan-2-yl]piperazine-2,6-dione
PubChem CID166631267
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name4-[1-(3-oxopiperazin-1-yl)butan-2-yl]piperazine-2,6-dione
SMILESCCC(CN1CCNC(=O)C1)N1CC(=O)NC(=O)C1
InChIInChI=1S/C12H20N4O3/c1-2-9(5-15-4-3-13-10(17)6-15)16-7-11(18)14-12(19)8-16/h9H,2-8H2,1H3,(H,13,17)(H,14,18,19)
InChIKeyIHOKLIYBAGXFBC-UHFFFAOYSA-N
XLogP-1.84
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 5-1.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-oxopiperazin-1-yl)butan-2-yl]piperazine-2,6-dione?
The IUPAC name of 4-[1-(3-oxopiperazin-1-yl)butan-2-yl]piperazine-2,6-dione (CID 166631267) is 4-[1-(3-oxopiperazin-1-yl)butan-2-yl]piperazine-2,6-dione.
What is the SMILES notation for 4-[1-(3-oxopiperazin-1-yl)butan-2-yl]piperazine-2,6-dione?
The canonical SMILES for 4-[1-(3-oxopiperazin-1-yl)butan-2-yl]piperazine-2,6-dione is CCC(CN1CCNC(=O)C1)N1CC(=O)NC(=O)C1.
What is the InChIKey of 4-[1-(3-oxopiperazin-1-yl)butan-2-yl]piperazine-2,6-dione?
The InChIKey is IHOKLIYBAGXFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-2-9(5-15-4-3-13-10(17)6-15)16-7-11(18)14-12(19)8-16/h9H,2-8H2,1H3,(H,13,17)(H,14,18,19).
What are the key properties of 4-[1-(3-oxopiperazin-1-yl)butan-2-yl]piperazine-2,6-dione?
4-[1-(3-oxopiperazin-1-yl)butan-2-yl]piperazine-2,6-dione has a molecular weight of 268.32 g/mol, XLogP of -1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-oxopiperazin-1-yl)butan-2-yl]piperazine-2,6-dione is sourced from PubChem (CID 166631267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).