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

C24H35IN6O2 — CID 111686247

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

2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111686247) has the molecular formula C24H35IN6O2 and a molecular weight of 566.49 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111686247
• Molecular Formula: C24H35IN6O2
• Molecular Weight: 566.49 g/mol
• Exact Mass: 566.19
• IUPAC Name: 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCC(=O)N1CCN(c2ccccn2)CC1)NCC(C)Oc1ccccc1C.I
• InChI: InChI=1S/C24H34N6O2.HI/c1-19-8-4-5-9-21(19)32-20(2)18-28-24(25-3)27-13-11-23(31)30-16-14-29(15-17-30)22-10-6-7-12-26-22;/h4-10,12,20H,11,13-18H2,1-3H3,(H2,25,27,28);1H
• InChIKey: HFUBRJBVHXYVSA-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 82.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.49
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111686247) is 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is C/N=C(/NCCC(=O)N1CCN(c2ccccn2)CC1)NCC(C)Oc1ccccc1C.I.

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

The InChIKey is HFUBRJBVHXYVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O2.HI/c1-19-8-4-5-9-21(19)32-20(2)18-28-24(25-3)27-13-11-23(31)30-16-14-29(15-17-30)22-10-6-7-12-26-22;/h4-10,12,20H,11,13-18H2,1-3H3,(H2,25,27,28);1H.

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

2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 566.49 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111686247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).