2-methyl-1-[2-(4-phenylpiperazin-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C21H34IN7 — CID 111906202

About 2-methyl-1-[2-(4-phenylpiperazin-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

2-methyl-1-[2-(4-phenylpiperazin-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111906202) has the molecular formula C21H34IN7 and a molecular weight of 511.46 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-phenylpiperazin-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[2-(4-phenylpiperazin-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111906202
• Molecular Formula: C21H34IN7
• Molecular Weight: 511.46 g/mol
• Exact Mass: 511.19
• IUPAC Name: 2-methyl-1-[2-(4-phenylpiperazin-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
• SMILES: C/N=C(\NCCCn1cccn1)NCC(C)N1CCN(c2ccccc2)CC1.I
• InChI: InChI=1S/C21H33N7.HI/c1-19(26-14-16-27(17-15-26)20-8-4-3-5-9-20)18-24-21(22-2)23-10-6-12-28-13-7-11-25-28;/h3-5,7-9,11,13,19H,6,10,12,14-18H2,1-2H3,(H2,22,23,24);1H
• InChIKey: RMMHILIAZOEQDZ-UHFFFAOYSA-N
• XLogP: 2.27
• 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	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-methyl-1-[2-(4-phenylpiperazin-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[2-(4-phenylpiperazin-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111906202) is 2-methyl-1-[2-(4-phenylpiperazin-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[2-(4-phenylpiperazin-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[2-(4-phenylpiperazin-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is C/N=C(\NCCCn1cccn1)NCC(C)N1CCN(c2ccccc2)CC1.I.

What is the InChIKey of 2-methyl-1-[2-(4-phenylpiperazin-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?

The InChIKey is RMMHILIAZOEQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7.HI/c1-19(26-14-16-27(17-15-26)20-8-4-3-5-9-20)18-24-21(22-2)23-10-6-12-28-13-7-11-25-28;/h3-5,7-9,11,13,19H,6,10,12,14-18H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of 2-methyl-1-[2-(4-phenylpiperazin-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?

2-methyl-1-[2-(4-phenylpiperazin-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 511.46 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[2-(4-phenylpiperazin-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111906202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).