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

C23H38IN7 — CID 111906736

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

1-[3-(4-benzylpiperazin-1-yl)propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111906736) has the molecular formula C23H38IN7 and a molecular weight of 539.51 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111906736
• Molecular Formula: C23H38IN7
• Molecular Weight: 539.51 g/mol
• Exact Mass: 539.22
• IUPAC Name: 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCn1cccn1)NCCCN1CCN(Cc2ccccc2)CC1.I
• InChI: InChI=1S/C23H37N7.HI/c1-2-24-23(26-12-7-15-30-16-8-13-27-30)25-11-6-14-28-17-19-29(20-18-28)21-22-9-4-3-5-10-22;/h3-5,8-10,13,16H,2,6-7,11-12,14-15,17-21H2,1H3,(H2,24,25,26);1H
• InChIKey: NPKYARYNYFXTKT-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 60.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.51
LogP ≤ 5	2.65
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]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111906736) is 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CCCn1cccn1)NCCCN1CCN(Cc2ccccc2)CC1.I.

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

The InChIKey is NPKYARYNYFXTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N7.HI/c1-2-24-23(26-12-7-15-30-16-8-13-27-30)25-11-6-14-28-17-19-29(20-18-28)21-22-9-4-3-5-10-22;/h3-5,8-10,13,16H,2,6-7,11-12,14-15,17-21H2,1H3,(H2,24,25,26);1H.

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

1-[3-(4-benzylpiperazin-1-yl)propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 539.51 g/mol, XLogP of 2.65, 11 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]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111906736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).