1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C18H26ClIN6O2 — CID 111588298

About 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111588298) has the molecular formula C18H26ClIN6O2 and a molecular weight of 520.80 g/mol. Its IUPAC name is 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111588298
• Molecular Formula: C18H26ClIN6O2
• Molecular Weight: 520.80 g/mol
• Exact Mass: 520.09
• IUPAC Name: 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
• SMILES: I.N/C(=N\CCCN1CCOCC1)NCCc1nc(-c2cccc(Cl)c2)no1
• InChI: InChI=1S/C18H25ClN6O2.HI/c19-15-4-1-3-14(13-15)17-23-16(27-24-17)5-7-22-18(20)21-6-2-8-25-9-11-26-12-10-25;/h1,3-4,13H,2,5-12H2,(H3,20,21,22);1H
• InChIKey: IASKTMAOSLCZFT-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.80
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111588298) is 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is I.N/C(=N\CCCN1CCOCC1)NCCc1nc(-c2cccc(Cl)c2)no1.

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

The InChIKey is IASKTMAOSLCZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN6O2.HI/c19-15-4-1-3-14(13-15)17-23-16(27-24-17)5-7-22-18(20)21-6-2-8-25-9-11-26-12-10-25;/h1,3-4,13H,2,5-12H2,(H3,20,21,22);1H.

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

1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 520.80 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111588298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).