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

C23H33IN6O — CID 111135562

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

1-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111135562) has the molecular formula C23H33IN6O and a molecular weight of 536.46 g/mol. Its IUPAC name is 1-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide
• PubChem CID: 111135562
• Molecular Formula: C23H33IN6O
• Molecular Weight: 536.46 g/mol
• Exact Mass: 536.18
• IUPAC Name: 1-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CCC(=O)N1CCN(c2ccccn2)CC1)NCCc1ccccc1.I
• InChI: InChI=1S/C23H32N6O.HI/c1-2-24-23(26-14-11-20-8-4-3-5-9-20)27-15-12-22(30)29-18-16-28(17-19-29)21-10-6-7-13-25-21;/h3-10,13H,2,11-12,14-19H2,1H3,(H2,24,26,27);1H
• InChIKey: XLNYWFMBHSMLQJ-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 72.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.46
LogP ≤ 5	2.54
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-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide (CID 111135562) is 1-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide is CCN/C(=N\CCC(=O)N1CCN(c2ccccn2)CC1)NCCc1ccccc1.I.

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

The InChIKey is XLNYWFMBHSMLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O.HI/c1-2-24-23(26-14-11-20-8-4-3-5-9-20)27-15-12-22(30)29-18-16-28(17-19-29)21-10-6-7-13-25-21;/h3-10,13H,2,11-12,14-19H2,1H3,(H2,24,26,27);1H.

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

1-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 536.46 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111135562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).