1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide

C22H27ClIN5O3 — CID 111982066

About 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide

1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111982066) has the molecular formula C22H27ClIN5O3 and a molecular weight of 571.85 g/mol. Its IUPAC name is 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111982066
• Molecular Formula: C22H27ClIN5O3
• Molecular Weight: 571.85 g/mol
• Exact Mass: 571.08
• IUPAC Name: 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCCc1nc(-c2ccc(Cl)cc2)no1)NCC(C)Oc1ccccc1OC.I
• InChI: InChI=1S/C22H26ClN5O3.HI/c1-15(30-19-7-5-4-6-18(19)29-3)14-26-22(24-2)25-13-12-20-27-21(28-31-20)16-8-10-17(23)11-9-16;/h4-11,15H,12-14H2,1-3H3,(H2,24,25,26);1H
• InChIKey: WTERNXJFHRLMPK-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 93.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.85
LogP ≤ 5	4.19
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-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide (CID 111982066) is 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1nc(-c2ccc(Cl)cc2)no1)NCC(C)Oc1ccccc1OC.I.

What is the InChIKey of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide?

The InChIKey is WTERNXJFHRLMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O3.HI/c1-15(30-19-7-5-4-6-18(19)29-3)14-26-22(24-2)25-13-12-20-27-21(28-31-20)16-8-10-17(23)11-9-16;/h4-11,15H,12-14H2,1-3H3,(H2,24,25,26);1H.

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

1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 571.85 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111982066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).