(3Z,6Z)-3,6-dibenzylidene-1-prop-2-enylpiperazine-2,5-dione

C21H18N2O2 — CID 132838135

IUPAC(3Z,6Z)-3,6-dibenzylidene-1-prop-2-enylpiperazine-2,5-dione
SMILESC=CCn1c(=O)/c(=C/c2ccccc2)[nH]c(=O)/c1=C/c1ccccc1
InChIInChI=1S/C21H18N2O2/c1-2-13-23-19(15-17-11-7-4-8-12-17)20(24)22-18(21(23)25)14-16-9-5-3-6-10-16/h2-12,14-15H,1,13H2,(H,22,24)/b18-14-,19-15-
InChIKeyMDRQRUXTPJUFCH-DJTQBEGKSA-N
MW330.39 g/mol
LogP1.38
Rot. Bonds4

About (3Z,6Z)-3,6-dibenzylidene-1-prop-2-enylpiperazine-2,5-dione

(3Z,6Z)-3,6-dibenzylidene-1-prop-2-enylpiperazine-2,5-dione (PubChem CID 132838135) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is (3Z,6Z)-3,6-dibenzylidene-1-prop-2-enylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6Z)-3,6-dibenzylidene-1-prop-2-enylpiperazine-2,5-dione
PubChem CID132838135
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Name(3Z,6Z)-3,6-dibenzylidene-1-prop-2-enylpiperazine-2,5-dione
SMILESC=CCn1c(=O)/c(=C/c2ccccc2)[nH]c(=O)/c1=C/c1ccccc1
InChIInChI=1S/C21H18N2O2/c1-2-13-23-19(15-17-11-7-4-8-12-17)20(24)22-18(21(23)25)14-16-9-5-3-6-10-16/h2-12,14-15H,1,13H2,(H,22,24)/b18-14-,19-15-
InChIKeyMDRQRUXTPJUFCH-DJTQBEGKSA-N
XLogP1.38
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-3,6-dibenzylidene-1-prop-2-enylpiperazine-2,5-dione?
The IUPAC name of (3Z,6Z)-3,6-dibenzylidene-1-prop-2-enylpiperazine-2,5-dione (CID 132838135) is (3Z,6Z)-3,6-dibenzylidene-1-prop-2-enylpiperazine-2,5-dione.
What is the SMILES notation for (3Z,6Z)-3,6-dibenzylidene-1-prop-2-enylpiperazine-2,5-dione?
The canonical SMILES for (3Z,6Z)-3,6-dibenzylidene-1-prop-2-enylpiperazine-2,5-dione is C=CCn1c(=O)/c(=C/c2ccccc2)[nH]c(=O)/c1=C/c1ccccc1.
What is the InChIKey of (3Z,6Z)-3,6-dibenzylidene-1-prop-2-enylpiperazine-2,5-dione?
The InChIKey is MDRQRUXTPJUFCH-DJTQBEGKSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-2-13-23-19(15-17-11-7-4-8-12-17)20(24)22-18(21(23)25)14-16-9-5-3-6-10-16/h2-12,14-15H,1,13H2,(H,22,24)/b18-14-,19-15-.
What are the key properties of (3Z,6Z)-3,6-dibenzylidene-1-prop-2-enylpiperazine-2,5-dione?
(3Z,6Z)-3,6-dibenzylidene-1-prop-2-enylpiperazine-2,5-dione has a molecular weight of 330.39 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-3,6-dibenzylidene-1-prop-2-enylpiperazine-2,5-dione is sourced from PubChem (CID 132838135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).