N-ethyl-4-(1-methylpyrazol-4-yl)-N'-(3-methyl-2-pyridin-3-ylbutyl)-3-oxopiperazine-1-carboximidamide;hydroiodide

C21H32IN7O — CID 109434050

About N-ethyl-4-(1-methylpyrazol-4-yl)-N'-(3-methyl-2-pyridin-3-ylbutyl)-3-oxopiperazine-1-carboximidamide;hydroiodide

N-ethyl-4-(1-methylpyrazol-4-yl)-N'-(3-methyl-2-pyridin-3-ylbutyl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109434050) has the molecular formula C21H32IN7O and a molecular weight of 525.44 g/mol. Its IUPAC name is N-ethyl-4-(1-methylpyrazol-4-yl)-N'-(3-methyl-2-pyridin-3-ylbutyl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-4-(1-methylpyrazol-4-yl)-N'-(3-methyl-2-pyridin-3-ylbutyl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109434050
• Molecular Formula: C21H32IN7O
• Molecular Weight: 525.44 g/mol
• Exact Mass: 525.17
• IUPAC Name: N-ethyl-4-(1-methylpyrazol-4-yl)-N'-(3-methyl-2-pyridin-3-ylbutyl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CC(c1cccnc1)C(C)C)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C21H31N7O.HI/c1-5-23-21(24-13-19(16(2)3)17-7-6-8-22-11-17)27-9-10-28(20(29)15-27)18-12-25-26(4)14-18;/h6-8,11-12,14,16,19H,5,9-10,13,15H2,1-4H3,(H,23,24);1H
• InChIKey: NIZQCMHZSHFURI-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 78.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.44
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
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-(1-methylpyrazol-4-yl)-N'-(3-methyl-2-pyridin-3-ylbutyl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-4-(1-methylpyrazol-4-yl)-N'-(3-methyl-2-pyridin-3-ylbutyl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109434050) is N-ethyl-4-(1-methylpyrazol-4-yl)-N'-(3-methyl-2-pyridin-3-ylbutyl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-4-(1-methylpyrazol-4-yl)-N'-(3-methyl-2-pyridin-3-ylbutyl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-4-(1-methylpyrazol-4-yl)-N'-(3-methyl-2-pyridin-3-ylbutyl)-3-oxopiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(c1cccnc1)C(C)C)N1CCN(c2cnn(C)c2)C(=O)C1.I.

What is the InChIKey of N-ethyl-4-(1-methylpyrazol-4-yl)-N'-(3-methyl-2-pyridin-3-ylbutyl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The InChIKey is NIZQCMHZSHFURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O.HI/c1-5-23-21(24-13-19(16(2)3)17-7-6-8-22-11-17)27-9-10-28(20(29)15-27)18-12-25-26(4)14-18;/h6-8,11-12,14,16,19H,5,9-10,13,15H2,1-4H3,(H,23,24);1H.

What are the key properties of N-ethyl-4-(1-methylpyrazol-4-yl)-N'-(3-methyl-2-pyridin-3-ylbutyl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

N-ethyl-4-(1-methylpyrazol-4-yl)-N'-(3-methyl-2-pyridin-3-ylbutyl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 525.44 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-(1-methylpyrazol-4-yl)-N'-(3-methyl-2-pyridin-3-ylbutyl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109434050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).