1-(3,5-dimethylphenyl)-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]guanidine;hydroiodide

C25H30FIN6 — CID 111061822

About 1-(3,5-dimethylphenyl)-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]guanidine;hydroiodide

1-(3,5-dimethylphenyl)-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111061822) has the molecular formula C25H30FIN6 and a molecular weight of 560.46 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,5-dimethylphenyl)-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111061822
• Molecular Formula: C25H30FIN6
• Molecular Weight: 560.46 g/mol
• Exact Mass: 560.16
• IUPAC Name: 1-(3,5-dimethylphenyl)-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: Cc1cc(C)cc(N/C(N)=N/Cc2ccnc(N3CCN(c4ccc(F)cc4)CC3)c2)c1.I
• InChI: InChI=1S/C25H29FN6.HI/c1-18-13-19(2)15-22(14-18)30-25(27)29-17-20-7-8-28-24(16-20)32-11-9-31(10-12-32)23-5-3-21(26)4-6-23;/h3-8,13-16H,9-12,17H2,1-2H3,(H3,27,29,30);1H
• InChIKey: WTLNETXIDVUCFY-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 69.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.46
LogP ≤ 5	4.71
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-(3,5-dimethylphenyl)-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(3,5-dimethylphenyl)-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]guanidine;hydroiodide (CID 111061822) is 1-(3,5-dimethylphenyl)-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]guanidine;hydroiodide is Cc1cc(C)cc(N/C(N)=N/Cc2ccnc(N3CCN(c4ccc(F)cc4)CC3)c2)c1.I.

What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]guanidine;hydroiodide?

The InChIKey is WTLNETXIDVUCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6.HI/c1-18-13-19(2)15-22(14-18)30-25(27)29-17-20-7-8-28-24(16-20)32-11-9-31(10-12-32)23-5-3-21(26)4-6-23;/h3-8,13-16H,9-12,17H2,1-2H3,(H3,27,29,30);1H.

What are the key properties of 1-(3,5-dimethylphenyl)-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]guanidine;hydroiodide?

1-(3,5-dimethylphenyl)-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 560.46 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethylphenyl)-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111061822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).