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

C19H22N4O3 — CID 73231559

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

3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-ethylfuran-2-yl)methylidene]piperazine-2,5-dione (PubChem CID 73231559) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-ethylfuran-2-yl)methylidene]piperazine-2,5-dione.

Molecular Properties

• Compound Name: 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-ethylfuran-2-yl)methylidene]piperazine-2,5-dione
• PubChem CID: 73231559
• Molecular Formula: C19H22N4O3
• Molecular Weight: 354.41 g/mol
• Exact Mass: 354.17
• IUPAC Name: 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-ethylfuran-2-yl)methylidene]piperazine-2,5-dione
• SMILES: CCc1ccc(C=c2[nH]c(=O)c(=Cc3nc[nH]c3C(C)(C)C)[nH]c2=O)o1
• InChI: InChI=1S/C19H22N4O3/c1-5-11-6-7-12(26-11)8-14-17(24)23-15(18(25)22-14)9-13-16(19(2,3)4)21-10-20-13/h6-10H,5H2,1-4H3,(H,20,21)(H,22,25)(H,23,24)
• InChIKey: NUXUSJSYHUVDIU-UHFFFAOYSA-N
• XLogP: 0.90
• TPSA: 107.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.41
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-ethylfuran-2-yl)methylidene]piperazine-2,5-dione?

The IUPAC name of 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-ethylfuran-2-yl)methylidene]piperazine-2,5-dione (CID 73231559) is 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-ethylfuran-2-yl)methylidene]piperazine-2,5-dione.

What is the SMILES notation for 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-ethylfuran-2-yl)methylidene]piperazine-2,5-dione?

The canonical SMILES for 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-ethylfuran-2-yl)methylidene]piperazine-2,5-dione is CCc1ccc(C=c2[nH]c(=O)c(=Cc3nc[nH]c3C(C)(C)C)[nH]c2=O)o1.

What is the InChIKey of 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-ethylfuran-2-yl)methylidene]piperazine-2,5-dione?

The InChIKey is NUXUSJSYHUVDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-5-11-6-7-12(26-11)8-14-17(24)23-15(18(25)22-14)9-13-16(19(2,3)4)21-10-20-13/h6-10H,5H2,1-4H3,(H,20,21)(H,22,25)(H,23,24).

What are the key properties of 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-ethylfuran-2-yl)methylidene]piperazine-2,5-dione?

3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-ethylfuran-2-yl)methylidene]piperazine-2,5-dione has a molecular weight of 354.41 g/mol, XLogP of 0.90, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-ethylfuran-2-yl)methylidene]piperazine-2,5-dione is sourced from PubChem (CID 73231559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).