(3E,6E)-3-benzylidene-6-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione

C20H20N4O2 — CID 23404655

IUPAC(3E,6E)-3-benzylidene-6-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione
SMILESC=CC(C)(C)c1[nH]cnc1/C=c1/[nH]c(=O)/c(=C\c2ccccc2)[nH]c1=O
InChIInChI=1S/C20H20N4O2/c1-4-20(2,3)17-14(21-12-22-17)11-16-19(26)23-15(18(25)24-16)10-13-8-6-5-7-9-13/h4-12H,1H2,2-3H3,(H,21,22)(H,23,26)(H,24,25)/b15-10+,16-11+
InChIKeyAANRCAZDPPXTKN-RWPWKDLBSA-N
MW348.41 g/mol
LogP0.91
Rot. Bonds4

About (3E,6E)-3-benzylidene-6-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione

(3E,6E)-3-benzylidene-6-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione (PubChem CID 23404655) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is (3E,6E)-3-benzylidene-6-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3E,6E)-3-benzylidene-6-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione
PubChem CID23404655
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name(3E,6E)-3-benzylidene-6-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione
SMILESC=CC(C)(C)c1[nH]cnc1/C=c1/[nH]c(=O)/c(=C\c2ccccc2)[nH]c1=O
InChIInChI=1S/C20H20N4O2/c1-4-20(2,3)17-14(21-12-22-17)11-16-19(26)23-15(18(25)24-16)10-13-8-6-5-7-9-13/h4-12H,1H2,2-3H3,(H,21,22)(H,23,26)(H,24,25)/b15-10+,16-11+
InChIKeyAANRCAZDPPXTKN-RWPWKDLBSA-N
XLogP0.91
TPSA94.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 50.91
H-Bond Donors ≤ 53
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 (3E,6E)-3-benzylidene-6-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione?
The IUPAC name of (3E,6E)-3-benzylidene-6-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione (CID 23404655) is (3E,6E)-3-benzylidene-6-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione.
What is the SMILES notation for (3E,6E)-3-benzylidene-6-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione?
The canonical SMILES for (3E,6E)-3-benzylidene-6-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione is C=CC(C)(C)c1[nH]cnc1/C=c1/[nH]c(=O)/c(=C\c2ccccc2)[nH]c1=O.
What is the InChIKey of (3E,6E)-3-benzylidene-6-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione?
The InChIKey is AANRCAZDPPXTKN-RWPWKDLBSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-4-20(2,3)17-14(21-12-22-17)11-16-19(26)23-15(18(25)24-16)10-13-8-6-5-7-9-13/h4-12H,1H2,2-3H3,(H,21,22)(H,23,26)(H,24,25)/b15-10+,16-11+.
What are the key properties of (3E,6E)-3-benzylidene-6-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione?
(3E,6E)-3-benzylidene-6-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione has a molecular weight of 348.41 g/mol, XLogP of 0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6E)-3-benzylidene-6-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione is sourced from PubChem (CID 23404655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).