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

C22H36IN7 — CID 111905088

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

1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111905088) has the molecular formula C22H36IN7 and a molecular weight of 525.48 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111905088
• Molecular Formula: C22H36IN7
• Molecular Weight: 525.48 g/mol
• Exact Mass: 525.21
• IUPAC Name: 1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
• SMILES: C/N=C(/NCCCN1CCN(Cc2ccccc2)CC1)NCCCn1cccn1.I
• InChI: InChI=1S/C22H35N7.HI/c1-23-22(25-11-6-14-29-15-7-12-26-29)24-10-5-13-27-16-18-28(19-17-27)20-21-8-3-2-4-9-21;/h2-4,7-9,12,15H,5-6,10-11,13-14,16-20H2,1H3,(H2,23,24,25);1H
• InChIKey: QIGNOGGXUKMLEH-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 60.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.48
LogP ≤ 5	2.26
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 1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111905088) is 1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is C/N=C(/NCCCN1CCN(Cc2ccccc2)CC1)NCCCn1cccn1.I.

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

The InChIKey is QIGNOGGXUKMLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7.HI/c1-23-22(25-11-6-14-29-15-7-12-26-29)24-10-5-13-27-16-18-28(19-17-27)20-21-8-3-2-4-9-21;/h2-4,7-9,12,15H,5-6,10-11,13-14,16-20H2,1H3,(H2,23,24,25);1H.

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

1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 525.48 g/mol, XLogP of 2.26, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111905088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).