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

C23H32ClIN6O — CID 111357667

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

1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111357667) has the molecular formula C23H32ClIN6O and a molecular weight of 570.91 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111357667
• Molecular Formula: C23H32ClIN6O
• Molecular Weight: 570.91 g/mol
• Exact Mass: 570.14
• IUPAC Name: 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCC(=O)N1CCN(c2ccccn2)CC1)NCCc1cccc(Cl)c1.I
• InChI: InChI=1S/C23H31ClN6O.HI/c1-2-25-23(27-12-9-19-6-5-7-20(24)18-19)28-13-10-22(31)30-16-14-29(15-17-30)21-8-3-4-11-26-21;/h3-8,11,18H,2,9-10,12-17H2,1H3,(H2,25,27,28);1H
• InChIKey: YPOUHSGALSZUSG-UHFFFAOYSA-N
• XLogP: 3.19
• 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	570.91
LogP ≤ 5	3.19
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-chlorophenyl)ethyl]-3-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111357667) is 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCC(=O)N1CCN(c2ccccn2)CC1)NCCc1cccc(Cl)c1.I.

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

The InChIKey is YPOUHSGALSZUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN6O.HI/c1-2-25-23(27-12-9-19-6-5-7-20(24)18-19)28-13-10-22(31)30-16-14-29(15-17-30)21-8-3-4-11-26-21;/h3-8,11,18H,2,9-10,12-17H2,1H3,(H2,25,27,28);1H.

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

1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 570.91 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111357667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).