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

C22H30FIN6 — CID 111961046

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

1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide (PubChem CID 111961046) has the molecular formula C22H30FIN6 and a molecular weight of 524.43 g/mol. Its IUPAC name is 1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
• PubChem CID: 111961046
• Molecular Formula: C22H30FIN6
• Molecular Weight: 524.43 g/mol
• Exact Mass: 524.16
• IUPAC Name: 1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccnc(N2CCN(c3ccc(F)cc3)CC2)c1)NC1CC1C.I
• InChI: InChI=1S/C22H29FN6.HI/c1-16-13-20(16)27-22(24-2)26-15-17-7-8-25-21(14-17)29-11-9-28(10-12-29)19-5-3-18(23)4-6-19;/h3-8,14,16,20H,9-13,15H2,1-2H3,(H2,24,26,27);1H
• InChIKey: JQBSVRNDTUBPSK-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 55.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.43
LogP ≤ 5	3.24
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-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?

The IUPAC name of 1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide (CID 111961046) is 1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide is C/N=C(\NCc1ccnc(N2CCN(c3ccc(F)cc3)CC2)c1)NC1CC1C.I.

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

The InChIKey is JQBSVRNDTUBPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6.HI/c1-16-13-20(16)27-22(24-2)26-15-17-7-8-25-21(14-17)29-11-9-28(10-12-29)19-5-3-18(23)4-6-19;/h3-8,14,16,20H,9-13,15H2,1-2H3,(H2,24,26,27);1H.

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

1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide has a molecular weight of 524.43 g/mol, XLogP of 3.24, 5 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-(2-methylcyclopropyl)guanidine;hydroiodide is sourced from PubChem (CID 111961046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).