3-benzylidene-6-[(4-ethoxyphenyl)methylidene]-1,4-dimethylpiperazine-2,5-dione

C22H22N2O3 — CID 67790219

IUPAC3-benzylidene-6-[(4-ethoxyphenyl)methylidene]-1,4-dimethylpiperazine-2,5-dione
SMILESCCOc1ccc(C=c2c(=O)n(C)c(=Cc3ccccc3)c(=O)n2C)cc1
InChIInChI=1S/C22H22N2O3/c1-4-27-18-12-10-17(11-13-18)15-20-22(26)23(2)19(21(25)24(20)3)14-16-8-6-5-7-9-16/h5-15H,4H2,1-3H3
InChIKeyISJQMSOJVJKDGI-UHFFFAOYSA-N
MW362.43 g/mol
LogP1.14
Rot. Bonds4

About 3-benzylidene-6-[(4-ethoxyphenyl)methylidene]-1,4-dimethylpiperazine-2,5-dione

3-benzylidene-6-[(4-ethoxyphenyl)methylidene]-1,4-dimethylpiperazine-2,5-dione (PubChem CID 67790219) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-benzylidene-6-[(4-ethoxyphenyl)methylidene]-1,4-dimethylpiperazine-2,5-dione.

Molecular Properties

Compound Name3-benzylidene-6-[(4-ethoxyphenyl)methylidene]-1,4-dimethylpiperazine-2,5-dione
PubChem CID67790219
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name3-benzylidene-6-[(4-ethoxyphenyl)methylidene]-1,4-dimethylpiperazine-2,5-dione
SMILESCCOc1ccc(C=c2c(=O)n(C)c(=Cc3ccccc3)c(=O)n2C)cc1
InChIInChI=1S/C22H22N2O3/c1-4-27-18-12-10-17(11-13-18)15-20-22(26)23(2)19(21(25)24(20)3)14-16-8-6-5-7-9-16/h5-15H,4H2,1-3H3
InChIKeyISJQMSOJVJKDGI-UHFFFAOYSA-N
XLogP1.14
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzylidene-6-[(4-ethoxyphenyl)methylidene]-1,4-dimethylpiperazine-2,5-dione?
The IUPAC name of 3-benzylidene-6-[(4-ethoxyphenyl)methylidene]-1,4-dimethylpiperazine-2,5-dione (CID 67790219) is 3-benzylidene-6-[(4-ethoxyphenyl)methylidene]-1,4-dimethylpiperazine-2,5-dione.
What is the SMILES notation for 3-benzylidene-6-[(4-ethoxyphenyl)methylidene]-1,4-dimethylpiperazine-2,5-dione?
The canonical SMILES for 3-benzylidene-6-[(4-ethoxyphenyl)methylidene]-1,4-dimethylpiperazine-2,5-dione is CCOc1ccc(C=c2c(=O)n(C)c(=Cc3ccccc3)c(=O)n2C)cc1.
What is the InChIKey of 3-benzylidene-6-[(4-ethoxyphenyl)methylidene]-1,4-dimethylpiperazine-2,5-dione?
The InChIKey is ISJQMSOJVJKDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-4-27-18-12-10-17(11-13-18)15-20-22(26)23(2)19(21(25)24(20)3)14-16-8-6-5-7-9-16/h5-15H,4H2,1-3H3.
What are the key properties of 3-benzylidene-6-[(4-ethoxyphenyl)methylidene]-1,4-dimethylpiperazine-2,5-dione?
3-benzylidene-6-[(4-ethoxyphenyl)methylidene]-1,4-dimethylpiperazine-2,5-dione has a molecular weight of 362.43 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylidene-6-[(4-ethoxyphenyl)methylidene]-1,4-dimethylpiperazine-2,5-dione is sourced from PubChem (CID 67790219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).