1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-pentylguanidine;hydroiodide

C23H34FIN6 — CID 111129280

About 1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-pentylguanidine;hydroiodide

1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-pentylguanidine;hydroiodide (PubChem CID 111129280) has the molecular formula C23H34FIN6 and a molecular weight of 540.47 g/mol. Its IUPAC name is 1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-pentylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-pentylguanidine;hydroiodide
• PubChem CID: 111129280
• Molecular Formula: C23H34FIN6
• Molecular Weight: 540.47 g/mol
• Exact Mass: 540.19
• IUPAC Name: 1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-pentylguanidine;hydroiodide
• SMILES: CCCCCN/C(=N\C)NCc1ccnc(N2CCN(c3ccc(F)cc3)CC2)c1.I
• InChI: InChI=1S/C23H33FN6.HI/c1-3-4-5-11-27-23(25-2)28-18-19-10-12-26-22(17-19)30-15-13-29(14-16-30)21-8-6-20(24)7-9-21;/h6-10,12,17H,3-5,11,13-16,18H2,1-2H3,(H2,25,27,28);1H
• InChIKey: KJHNYGLMSXUXOP-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 55.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.47
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-pentylguanidine;hydroiodide?

The IUPAC name of 1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-pentylguanidine;hydroiodide (CID 111129280) is 1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-pentylguanidine;hydroiodide.

What is the SMILES notation for 1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-pentylguanidine;hydroiodide?

The canonical SMILES for 1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-pentylguanidine;hydroiodide is CCCCCN/C(=N\C)NCc1ccnc(N2CCN(c3ccc(F)cc3)CC2)c1.I.

What is the InChIKey of 1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-pentylguanidine;hydroiodide?

The InChIKey is KJHNYGLMSXUXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN6.HI/c1-3-4-5-11-27-23(25-2)28-18-19-10-12-26-22(17-19)30-15-13-29(14-16-30)21-8-6-20(24)7-9-21;/h6-10,12,17H,3-5,11,13-16,18H2,1-2H3,(H2,25,27,28);1H.

What are the key properties of 1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-pentylguanidine;hydroiodide?

1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-pentylguanidine;hydroiodide has a molecular weight of 540.47 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-pentylguanidine;hydroiodide is sourced from PubChem (CID 111129280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).