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

C24H35IN6O — CID 111172236

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

2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111172236) has the molecular formula C24H35IN6O and a molecular weight of 550.49 g/mol. Its IUPAC name is 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
• PubChem CID: 111172236
• Molecular Formula: C24H35IN6O
• Molecular Weight: 550.49 g/mol
• Exact Mass: 550.19
• IUPAC Name: 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
• SMILES: C/N=C(/NCCC(=O)N1CCN(c2ccccn2)CC1)NC(C)CCc1ccccc1.I
• InChI: InChI=1S/C24H34N6O.HI/c1-20(11-12-21-8-4-3-5-9-21)28-24(25-2)27-15-13-23(31)30-18-16-29(17-19-30)22-10-6-7-14-26-22;/h3-10,14,20H,11-13,15-19H2,1-2H3,(H2,25,27,28);1H
• InChIKey: CUKHDFZYVAVGSY-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 72.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.49
LogP ≤ 5	2.92
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 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (CID 111172236) is 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is C/N=C(/NCCC(=O)N1CCN(c2ccccn2)CC1)NC(C)CCc1ccccc1.I.

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

The InChIKey is CUKHDFZYVAVGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O.HI/c1-20(11-12-21-8-4-3-5-9-21)28-24(25-2)27-15-13-23(31)30-18-16-29(17-19-30)22-10-6-7-14-26-22;/h3-10,14,20H,11-13,15-19H2,1-2H3,(H2,25,27,28);1H.

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

2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 550.49 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111172236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).