N-ethyl-4-[[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide

C20H28IN7O2 — CID 109435096

About N-ethyl-4-[[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide

N-ethyl-4-[[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 109435096) has the molecular formula C20H28IN7O2 and a molecular weight of 525.40 g/mol. Its IUPAC name is N-ethyl-4-[[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-4-[[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
• PubChem CID: 109435096
• Molecular Formula: C20H28IN7O2
• Molecular Weight: 525.40 g/mol
• Exact Mass: 525.13
• IUPAC Name: N-ethyl-4-[[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
• SMILES: CCNC(=O)c1ccc(CN/C(=N\C)N2CCN(c3cnn(C)c3)C(=O)C2)cc1.I
• InChI: InChI=1S/C20H27N7O2.HI/c1-4-22-19(29)16-7-5-15(6-8-16)11-23-20(21-2)26-9-10-27(18(28)14-26)17-12-24-25(3)13-17;/h5-8,12-13H,4,9-11,14H2,1-3H3,(H,21,23)(H,22,29);1H
• InChIKey: MYBUDWZQANPFEM-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 94.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.40
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide?

The IUPAC name of N-ethyl-4-[[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide (CID 109435096) is N-ethyl-4-[[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide.

What is the SMILES notation for N-ethyl-4-[[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide?

The canonical SMILES for N-ethyl-4-[[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide is CCNC(=O)c1ccc(CN/C(=N\C)N2CCN(c3cnn(C)c3)C(=O)C2)cc1.I.

What is the InChIKey of N-ethyl-4-[[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide?

The InChIKey is MYBUDWZQANPFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O2.HI/c1-4-22-19(29)16-7-5-15(6-8-16)11-23-20(21-2)26-9-10-27(18(28)14-26)17-12-24-25(3)13-17;/h5-8,12-13H,4,9-11,14H2,1-3H3,(H,21,23)(H,22,29);1H.

What are the key properties of N-ethyl-4-[[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide?

N-ethyl-4-[[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 525.40 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-[[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 109435096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).