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

C22H28IN5O3 — CID 111036145

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

1-(3-methoxyphenyl)-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]guanidine;hydroiodide (PubChem CID 111036145) has the molecular formula C22H28IN5O3 and a molecular weight of 537.40 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-methoxyphenyl)-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]guanidine;hydroiodide
• PubChem CID: 111036145
• Molecular Formula: C22H28IN5O3
• Molecular Weight: 537.40 g/mol
• Exact Mass: 537.12
• IUPAC Name: 1-(3-methoxyphenyl)-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]guanidine;hydroiodide
• SMILES: COc1ccc(-c2noc(CCCCC/N=C(\N)Nc3cccc(OC)c3)n2)cc1.I
• InChI: InChI=1S/C22H27N5O3.HI/c1-28-18-12-10-16(11-13-18)21-26-20(30-27-21)9-4-3-5-14-24-22(23)25-17-7-6-8-19(15-17)29-2;/h6-8,10-13,15H,3-5,9,14H2,1-2H3,(H3,23,24,25);1H
• InChIKey: YKWCOHSLFBWVNE-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 107.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.40
LogP ≤ 5	4.51
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-(3-methoxyphenyl)-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]guanidine;hydroiodide?

The IUPAC name of 1-(3-methoxyphenyl)-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]guanidine;hydroiodide (CID 111036145) is 1-(3-methoxyphenyl)-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(3-methoxyphenyl)-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]guanidine;hydroiodide is COc1ccc(-c2noc(CCCCC/N=C(\N)Nc3cccc(OC)c3)n2)cc1.I.

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

The InChIKey is YKWCOHSLFBWVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3.HI/c1-28-18-12-10-16(11-13-18)21-26-20(30-27-21)9-4-3-5-14-24-22(23)25-17-7-6-8-19(15-17)29-2;/h6-8,10-13,15H,3-5,9,14H2,1-2H3,(H3,23,24,25);1H.

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

1-(3-methoxyphenyl)-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]guanidine;hydroiodide has a molecular weight of 537.40 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methoxyphenyl)-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]guanidine;hydroiodide is sourced from PubChem (CID 111036145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).