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

C21H28FIN6O — CID 111233384

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

1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111233384) has the molecular formula C21H28FIN6O and a molecular weight of 526.40 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111233384
• Molecular Formula: C21H28FIN6O
• Molecular Weight: 526.40 g/mol
• Exact Mass: 526.14
• IUPAC Name: 1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCC(=O)N1CCN(c2ccccn2)CC1)NCc1ccc(F)cc1.I
• InChI: InChI=1S/C21H27FN6O.HI/c1-23-21(26-16-17-5-7-18(22)8-6-17)25-11-9-20(29)28-14-12-27(13-15-28)19-4-2-3-10-24-19;/h2-8,10H,9,11-16H2,1H3,(H2,23,25,26);1H
• InChIKey: YUHOXELNNKFREF-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 72.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.40
LogP ≤ 5	2.24
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-[(4-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111233384) is 1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is C/N=C(/NCCC(=O)N1CCN(c2ccccn2)CC1)NCc1ccc(F)cc1.I.

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

The InChIKey is YUHOXELNNKFREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O.HI/c1-23-21(26-16-17-5-7-18(22)8-6-17)25-11-9-20(29)28-14-12-27(13-15-28)19-4-2-3-10-24-19;/h2-8,10H,9,11-16H2,1H3,(H2,23,25,26);1H.

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

1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 526.40 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111233384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).