N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

C20H27IN8O — CID 109434204

About N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109434204) has the molecular formula C20H27IN8O and a molecular weight of 522.40 g/mol. Its IUPAC name is N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109434204
• Molecular Formula: C20H27IN8O
• Molecular Weight: 522.40 g/mol
• Exact Mass: 522.14
• IUPAC Name: N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCc1nc2ccccc2[nH]1)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C20H26N8O.HI/c1-3-21-20(22-9-8-18-24-16-6-4-5-7-17(16)25-18)27-10-11-28(19(29)14-27)15-12-23-26(2)13-15;/h4-7,12-13H,3,8-11,14H2,1-2H3,(H,21,22)(H,24,25);1H
• InChIKey: YNXPMBRKSUFIPR-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 94.44 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	522.40
LogP ≤ 5	1.77
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'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109434204) is N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCc1nc2ccccc2[nH]1)N1CCN(c2cnn(C)c2)C(=O)C1.I.

What is the InChIKey of N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The InChIKey is YNXPMBRKSUFIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8O.HI/c1-3-21-20(22-9-8-18-24-16-6-4-5-7-17(16)25-18)27-10-11-28(19(29)14-27)15-12-23-26(2)13-15;/h4-7,12-13H,3,8-11,14H2,1-2H3,(H,21,22)(H,24,25);1H.

What are the key properties of N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 522.40 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109434204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).