1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

C23H35IN6 — CID 111648775

About 1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111648775) has the molecular formula C23H35IN6 and a molecular weight of 522.48 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111648775
• Molecular Formula: C23H35IN6
• Molecular Weight: 522.48 g/mol
• Exact Mass: 522.20
• IUPAC Name: 1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCc1cc(C)cc(C)c1)NCc1ccc(N2CCN(C)CC2)nc1.I
• InChI: InChI=1S/C23H34N6.HI/c1-18-13-19(2)15-20(14-18)7-8-25-23(24-3)27-17-21-5-6-22(26-16-21)29-11-9-28(4)10-12-29;/h5-6,13-16H,7-12,17H2,1-4H3,(H2,24,25,27);1H
• InChIKey: VFBLDUKLRJLATD-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 55.79 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	522.48
LogP ≤ 5	2.98
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-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111648775) is 1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is C/N=C(\NCCc1cc(C)cc(C)c1)NCc1ccc(N2CCN(C)CC2)nc1.I.

What is the InChIKey of 1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The InChIKey is VFBLDUKLRJLATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6.HI/c1-18-13-19(2)15-20(14-18)7-8-25-23(24-3)27-17-21-5-6-22(26-16-21)29-11-9-28(4)10-12-29;/h5-6,13-16H,7-12,17H2,1-4H3,(H2,24,25,27);1H.

What are the key properties of 1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 522.48 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111648775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).