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

C24H35IN6O2 — CID 111170644

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

1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111170644) has the molecular formula C24H35IN6O2 and a molecular weight of 566.49 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111170644
• Molecular Formula: C24H35IN6O2
• Molecular Weight: 566.49 g/mol
• Exact Mass: 566.19
• IUPAC Name: 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCC(=O)N1CCN(c2ccccn2)CC1)NCCc1ccc(OC)cc1.I
• InChI: InChI=1S/C24H34N6O2.HI/c1-3-25-24(27-14-11-20-7-9-21(32-2)10-8-20)28-15-12-23(31)30-18-16-29(17-19-30)22-6-4-5-13-26-22;/h4-10,13H,3,11-12,14-19H2,1-2H3,(H2,25,27,28);1H
• InChIKey: IPRHGGJSXJUTHX-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 82.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.49
LogP ≤ 5	2.54
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 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111170644) is 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCC(=O)N1CCN(c2ccccn2)CC1)NCCc1ccc(OC)cc1.I.

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

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

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

1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 566.49 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111170644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).