2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]acetamide

C21H27N5O3 — CID 55967727

About 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]acetamide

2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]acetamide (PubChem CID 55967727) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]acetamide
• PubChem CID: 55967727
• Molecular Formula: C21H27N5O3
• Molecular Weight: 397.48 g/mol
• Exact Mass: 397.21
• IUPAC Name: 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]acetamide
• SMILES: CCN1CCN(CC(=O)Nc2cccc(Cn3ccnc3C(C)C)c2)C(=O)C1=O
• InChI: InChI=1S/C21H27N5O3/c1-4-24-10-11-26(21(29)20(24)28)14-18(27)23-17-7-5-6-16(12-17)13-25-9-8-22-19(25)15(2)3/h5-9,12,15H,4,10-11,13-14H2,1-3H3,(H,23,27)
• InChIKey: IPOAFTYGFXGLRS-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.48
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]acetamide?

The IUPAC name of 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]acetamide (CID 55967727) is 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]acetamide.

What is the SMILES notation for 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]acetamide?

The canonical SMILES for 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]acetamide is CCN1CCN(CC(=O)Nc2cccc(Cn3ccnc3C(C)C)c2)C(=O)C1=O.

What is the InChIKey of 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]acetamide?

The InChIKey is IPOAFTYGFXGLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-4-24-10-11-26(21(29)20(24)28)14-18(27)23-17-7-5-6-16(12-17)13-25-9-8-22-19(25)15(2)3/h5-9,12,15H,4,10-11,13-14H2,1-3H3,(H,23,27).

What are the key properties of 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]acetamide?

2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]acetamide has a molecular weight of 397.48 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 55967727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).