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

C18H19Cl2IN6O — CID 111807419

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

1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111807419) has the molecular formula C18H19Cl2IN6O and a molecular weight of 533.20 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111807419
• Molecular Formula: C18H19Cl2IN6O
• Molecular Weight: 533.20 g/mol
• Exact Mass: 532.00
• IUPAC Name: 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide
• SMILES: CC(N/C(N)=N/CCc1noc(-c2ccccn2)n1)c1ccc(Cl)cc1Cl.I
• InChI: InChI=1S/C18H18Cl2N6O.HI/c1-11(13-6-5-12(19)10-14(13)20)24-18(21)23-9-7-16-25-17(27-26-16)15-4-2-3-8-22-15;/h2-6,8,10-11H,7,9H2,1H3,(H3,21,23,24);1H
• InChIKey: DXGQTORGCCAXEE-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 102.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.20
LogP ≤ 5	4.26
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-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide (CID 111807419) is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide is CC(N/C(N)=N/CCc1noc(-c2ccccn2)n1)c1ccc(Cl)cc1Cl.I.

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

The InChIKey is DXGQTORGCCAXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N6O.HI/c1-11(13-6-5-12(19)10-14(13)20)24-18(21)23-9-7-16-25-17(27-26-16)15-4-2-3-8-22-15;/h2-6,8,10-11H,7,9H2,1H3,(H3,21,23,24);1H.

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

1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 533.20 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111807419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).