1-(3-chloro-4-methoxyphenyl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide

C17H18ClIN6O2 — CID 111807417

About 1-(3-chloro-4-methoxyphenyl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide

1-(3-chloro-4-methoxyphenyl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111807417) has the molecular formula C17H18ClIN6O2 and a molecular weight of 500.73 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-chloro-4-methoxyphenyl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111807417
• Molecular Formula: C17H18ClIN6O2
• Molecular Weight: 500.73 g/mol
• Exact Mass: 500.02
• IUPAC Name: 1-(3-chloro-4-methoxyphenyl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide
• SMILES: COc1ccc(N/C(N)=N/CCc2noc(-c3ccccn3)n2)cc1Cl.I
• InChI: InChI=1S/C17H17ClN6O2.HI/c1-25-14-6-5-11(10-12(14)18)22-17(19)21-9-7-15-23-16(26-24-15)13-4-2-3-8-20-13;/h2-6,8,10H,7,9H2,1H3,(H3,19,21,22);1H
• InChIKey: LIVCESHRSYQFDO-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 111.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.73
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide (CID 111807417) is 1-(3-chloro-4-methoxyphenyl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/CCc2noc(-c3ccccn3)n2)cc1Cl.I.

What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide?

The InChIKey is LIVCESHRSYQFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O2.HI/c1-25-14-6-5-11(10-12(14)18)22-17(19)21-9-7-15-23-16(26-24-15)13-4-2-3-8-20-13;/h2-6,8,10H,7,9H2,1H3,(H3,19,21,22);1H.

What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide?

1-(3-chloro-4-methoxyphenyl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 500.73 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-methoxyphenyl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111807417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).