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

C20H23ClIN5O3 — CID 111814891

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

2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111814891) has the molecular formula C20H23ClIN5O3 and a molecular weight of 543.79 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
• PubChem CID: 111814891
• Molecular Formula: C20H23ClIN5O3
• Molecular Weight: 543.79 g/mol
• Exact Mass: 543.05
• IUPAC Name: 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
• SMILES: COc1ccc(CCN/C(N)=N/Cc2nc(-c3ccc(Cl)cc3)no2)cc1OC.I
• InChI: InChI=1S/C20H22ClN5O3.HI/c1-27-16-8-3-13(11-17(16)28-2)9-10-23-20(22)24-12-18-25-19(26-29-18)14-4-6-15(21)7-5-14;/h3-8,11H,9-10,12H2,1-2H3,(H3,22,23,24);1H
• InChIKey: SMXQVVYSEZUPLU-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 107.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.79
LogP ≤ 5	3.67
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 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide (CID 111814891) is 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide is COc1ccc(CCN/C(N)=N/Cc2nc(-c3ccc(Cl)cc3)no2)cc1OC.I.

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

The InChIKey is SMXQVVYSEZUPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O3.HI/c1-27-16-8-3-13(11-17(16)28-2)9-10-23-20(22)24-12-18-25-19(26-29-18)14-4-6-15(21)7-5-14;/h3-8,11H,9-10,12H2,1-2H3,(H3,22,23,24);1H.

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

2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 543.79 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111814891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).