1-(4-ethylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

C₂₀H₂₉IN₆ — CID 111085844

About 1-(4-ethylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

1-(4-ethylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111085844) has the molecular formula C₂₀H₂₉IN₆ and a molecular weight of 480.40 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(4-ethylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111085844
• Molecular Formula: C₂₀H₂₉IN₆
• Molecular Weight: 480.40 g/mol
• Exact Mass: 480.15
• IUPAC Name: 1-(4-ethylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: CCc1ccc(N/C(N)=N/Cc2cccnc2N2CCN(C)CC2)cc1.I
• InChI: InChI=1S/C20H28N6.HI/c1-3-16-6-8-18(9-7-16)24-20(21)23-15-17-5-4-10-22-19(17)26-13-11-25(2)12-14-26;/h4-10H,3,11-15H2,1-2H3,(H3,21,23,24);1H
• InChIKey: IYMLSOWQKXEBKJ-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 69.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.40
LogP ≤ 5	2.94
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-ethylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(4-ethylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111085844) is 1-(4-ethylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(4-ethylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is CCc1ccc(N/C(N)=N/Cc2cccnc2N2CCN(C)CC2)cc1.I.

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

The InChIKey is IYMLSOWQKXEBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6.HI/c1-3-16-6-8-18(9-7-16)24-20(21)23-15-17-5-4-10-22-19(17)26-13-11-25(2)12-14-26;/h4-10H,3,11-15H2,1-2H3,(H3,21,23,24);1H.

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

1-(4-ethylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 480.40 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-ethylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111085844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111085844 — identifiers, structure, computed properties (public domain)

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