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

C19H20N4O2 — CID 21031472

IUPAC(3E,6E)-3-benzylidene-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
SMILESCC(C)(C)c1[nH]cnc1/C=c1/[nH]c(=O)/c(=C\c2ccccc2)[nH]c1=O
InChIInChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9+,15-10+
InChIKeyUNRCMCRRFYFGFX-AOEKMSOUSA-N
MW336.39 g/mol
LogP0.74
Rot. Bonds2

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

(3E,6E)-3-benzylidene-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione (PubChem CID 21031472) has the molecular formula C19H20N4O2 and a molecular weight of 336.39 g/mol. Its IUPAC name is (3E,6E)-3-benzylidene-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3E,6E)-3-benzylidene-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
PubChem CID21031472
Molecular FormulaC19H20N4O2
Molecular Weight336.39 g/mol
Exact Mass336.16
IUPAC Name(3E,6E)-3-benzylidene-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
SMILESCC(C)(C)c1[nH]cnc1/C=c1/[nH]c(=O)/c(=C\c2ccccc2)[nH]c1=O
InChIInChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9+,15-10+
InChIKeyUNRCMCRRFYFGFX-AOEKMSOUSA-N
XLogP0.74
TPSA94.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3E,6E)-3-benzylidene-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione?
The IUPAC name of (3E,6E)-3-benzylidene-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione (CID 21031472) is (3E,6E)-3-benzylidene-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione.
What is the SMILES notation for (3E,6E)-3-benzylidene-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione?
The canonical SMILES for (3E,6E)-3-benzylidene-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione is 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-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione?
The InChIKey is UNRCMCRRFYFGFX-AOEKMSOUSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9+,15-10+.
What are the key properties of (3E,6E)-3-benzylidene-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione?
(3E,6E)-3-benzylidene-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione has a molecular weight of 336.39 g/mol, XLogP of 0.74, 2 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-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione is sourced from PubChem (CID 21031472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).