1-(1,3-benzodioxol-5-yl)-3-ethylpiperazine-2,5-dione

C13H14N2O4 — CID 64959422

IUPAC1-(1,3-benzodioxol-5-yl)-3-ethylpiperazine-2,5-dione
SMILESCCC1NC(=O)CN(c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C13H14N2O4/c1-2-9-13(17)15(6-12(16)14-9)8-3-4-10-11(5-8)19-7-18-10/h3-5,9H,2,6-7H2,1H3,(H,14,16)
InChIKeyMFZSGZJYGHLGPT-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.66
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-3-ethylpiperazine-2,5-dione

1-(1,3-benzodioxol-5-yl)-3-ethylpiperazine-2,5-dione (PubChem CID 64959422) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-ethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-ethylpiperazine-2,5-dione
PubChem CID64959422
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-ethylpiperazine-2,5-dione
SMILESCCC1NC(=O)CN(c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C13H14N2O4/c1-2-9-13(17)15(6-12(16)14-9)8-3-4-10-11(5-8)19-7-18-10/h3-5,9H,2,6-7H2,1H3,(H,14,16)
InChIKeyMFZSGZJYGHLGPT-UHFFFAOYSA-N
XLogP0.66
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-ethylpiperazine-2,5-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-ethylpiperazine-2,5-dione (CID 64959422) is 1-(1,3-benzodioxol-5-yl)-3-ethylpiperazine-2,5-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-ethylpiperazine-2,5-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-ethylpiperazine-2,5-dione is CCC1NC(=O)CN(c2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-ethylpiperazine-2,5-dione?
The InChIKey is MFZSGZJYGHLGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-2-9-13(17)15(6-12(16)14-9)8-3-4-10-11(5-8)19-7-18-10/h3-5,9H,2,6-7H2,1H3,(H,14,16).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-ethylpiperazine-2,5-dione?
1-(1,3-benzodioxol-5-yl)-3-ethylpiperazine-2,5-dione has a molecular weight of 262.26 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-ethylpiperazine-2,5-dione is sourced from PubChem (CID 64959422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).