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

C₂₀H₂₆ClIN₆O₂ — CID 111092217

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

1-(3-chloro-4-methoxyphenyl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111092217) has the molecular formula C₂₀H₂₆ClIN₆O₂ and a molecular weight of 544.83 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-chloro-4-methoxyphenyl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111092217
• Molecular Formula: C₂₀H₂₆ClIN₆O₂
• Molecular Weight: 544.83 g/mol
• Exact Mass: 544.09
• IUPAC Name: 1-(3-chloro-4-methoxyphenyl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: COc1ccc(N/C(N)=N/CCC(=O)N2CCN(c3ccccn3)CC2)cc1Cl.I
• InChI: InChI=1S/C20H25ClN6O2.HI/c1-29-17-6-5-15(14-16(17)21)25-20(22)24-9-7-19(28)27-12-10-26(11-13-27)18-4-2-3-8-23-18;/h2-6,8,14H,7,9-13H2,1H3,(H3,22,24,25);1H
• InChIKey: KRGAFIJFALNJCN-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 96.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.83
LogP ≤ 5	2.83
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-(3-chloro-4-methoxyphenyl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111092217) is 1-(3-chloro-4-methoxyphenyl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/CCC(=O)N2CCN(c3ccccn3)CC2)cc1Cl.I.

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

The InChIKey is KRGAFIJFALNJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6O2.HI/c1-29-17-6-5-15(14-16(17)21)25-20(22)24-9-7-19(28)27-12-10-26(11-13-27)18-4-2-3-8-23-18;/h2-6,8,14H,7,9-13H2,1H3,(H3,22,24,25);1H.

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

1-(3-chloro-4-methoxyphenyl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 544.83 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-methoxyphenyl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111092217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111092217 — identifiers, structure, computed properties (public domain)

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