1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

C24H34FIN6O — CID 111624911

About 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111624911) has the molecular formula C24H34FIN6O and a molecular weight of 568.48 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111624911
• Molecular Formula: C24H34FIN6O
• Molecular Weight: 568.48 g/mol
• Exact Mass: 568.18
• IUPAC Name: 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCC(=O)N1CCN(c2ccccn2)CC1)NCC(C)(C)c1cccc(F)c1.I
• InChI: InChI=1S/C24H33FN6O.HI/c1-24(2,19-7-6-8-20(25)17-19)18-29-23(26-3)28-12-10-22(32)31-15-13-30(14-16-31)21-9-4-5-11-27-21;/h4-9,11,17H,10,12-16,18H2,1-3H3,(H2,26,28,29);1H
• InChIKey: SIFKAIFHBFBZGU-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 72.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.48
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111624911) is 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is C/N=C(/NCCC(=O)N1CCN(c2ccccn2)CC1)NCC(C)(C)c1cccc(F)c1.I.

What is the InChIKey of 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is SIFKAIFHBFBZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN6O.HI/c1-24(2,19-7-6-8-20(25)17-19)18-29-23(26-3)28-12-10-22(32)31-15-13-30(14-16-31)21-9-4-5-11-27-21;/h4-9,11,17H,10,12-16,18H2,1-3H3,(H2,26,28,29);1H.

What are the key properties of 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 568.48 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111624911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).