1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

C21H34IN7 — CID 111955892

About 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111955892) has the molecular formula C21H34IN7 and a molecular weight of 511.46 g/mol. Its IUPAC name is 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111955892
• Molecular Formula: C21H34IN7
• Molecular Weight: 511.46 g/mol
• Exact Mass: 511.19
• IUPAC Name: 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccnn1C)NCCN1CCN(Cc2ccccc2)CC1.I
• InChI: InChI=1S/C21H33N7.HI/c1-3-22-21(24-17-20-9-10-25-26(20)2)23-11-12-27-13-15-28(16-14-27)18-19-7-5-4-6-8-19;/h4-10H,3,11-18H2,1-2H3,(H2,22,23,24);1H
• InChIKey: BRUMNWNTZCRVGB-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 60.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.46
LogP ≤ 5	1.91
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 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 111955892) is 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnn1C)NCCN1CCN(Cc2ccccc2)CC1.I.

What is the InChIKey of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?

The InChIKey is BRUMNWNTZCRVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7.HI/c1-3-22-21(24-17-20-9-10-25-26(20)2)23-11-12-27-13-15-28(16-14-27)18-19-7-5-4-6-8-19;/h4-10H,3,11-18H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?

1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 511.46 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111955892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).