3-butan-2-yl-1-(2-chlorophenyl)piperazine-2,5-dione

C14H17ClN2O2 — CID 64962602

IUPAC3-butan-2-yl-1-(2-chlorophenyl)piperazine-2,5-dione
SMILESCCC(C)C1NC(=O)CN(c2ccccc2Cl)C1=O
InChIInChI=1S/C14H17ClN2O2/c1-3-9(2)13-14(19)17(8-12(18)16-13)11-7-5-4-6-10(11)15/h4-7,9,13H,3,8H2,1-2H3,(H,16,18)
InChIKeyJUTOEFINUOKKDL-UHFFFAOYSA-N
MW280.75 g/mol
LogP2.22
Rot. Bonds3

About 3-butan-2-yl-1-(2-chlorophenyl)piperazine-2,5-dione

3-butan-2-yl-1-(2-chlorophenyl)piperazine-2,5-dione (PubChem CID 64962602) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.75 g/mol. Its IUPAC name is 3-butan-2-yl-1-(2-chlorophenyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-1-(2-chlorophenyl)piperazine-2,5-dione
PubChem CID64962602
Molecular FormulaC14H17ClN2O2
Molecular Weight280.75 g/mol
Exact Mass280.10
IUPAC Name3-butan-2-yl-1-(2-chlorophenyl)piperazine-2,5-dione
SMILESCCC(C)C1NC(=O)CN(c2ccccc2Cl)C1=O
InChIInChI=1S/C14H17ClN2O2/c1-3-9(2)13-14(19)17(8-12(18)16-13)11-7-5-4-6-10(11)15/h4-7,9,13H,3,8H2,1-2H3,(H,16,18)
InChIKeyJUTOEFINUOKKDL-UHFFFAOYSA-N
XLogP2.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(2-chlorophenyl)piperazine-2,5-dione?
The IUPAC name of 3-butan-2-yl-1-(2-chlorophenyl)piperazine-2,5-dione (CID 64962602) is 3-butan-2-yl-1-(2-chlorophenyl)piperazine-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-1-(2-chlorophenyl)piperazine-2,5-dione?
The canonical SMILES for 3-butan-2-yl-1-(2-chlorophenyl)piperazine-2,5-dione is CCC(C)C1NC(=O)CN(c2ccccc2Cl)C1=O.
What is the InChIKey of 3-butan-2-yl-1-(2-chlorophenyl)piperazine-2,5-dione?
The InChIKey is JUTOEFINUOKKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-3-9(2)13-14(19)17(8-12(18)16-13)11-7-5-4-6-10(11)15/h4-7,9,13H,3,8H2,1-2H3,(H,16,18).
What are the key properties of 3-butan-2-yl-1-(2-chlorophenyl)piperazine-2,5-dione?
3-butan-2-yl-1-(2-chlorophenyl)piperazine-2,5-dione has a molecular weight of 280.75 g/mol, XLogP of 2.22, 3 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-(2-chlorophenyl)piperazine-2,5-dione is sourced from PubChem (CID 64962602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).