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

C22H35IN6O3 — CID 111036173

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

1-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111036173) has the molecular formula C22H35IN6O3 and a molecular weight of 558.47 g/mol. Its IUPAC name is 1-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111036173
• Molecular Formula: C22H35IN6O3
• Molecular Weight: 558.47 g/mol
• Exact Mass: 558.18
• IUPAC Name: 1-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
• SMILES: COc1ccc(-c2noc(CCCCCN/C(N)=N/CCCN3CCOCC3)n2)cc1.I
• InChI: InChI=1S/C22H34N6O3.HI/c1-29-19-9-7-18(8-10-19)21-26-20(31-27-21)6-3-2-4-11-24-22(23)25-12-5-13-28-14-16-30-17-15-28;/h7-10H,2-6,11-17H2,1H3,(H3,23,24,25);1H
• InChIKey: QWKXMGDOUMBYFC-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 111.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.47
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 1-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111036173) is 1-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is COc1ccc(-c2noc(CCCCCN/C(N)=N/CCCN3CCOCC3)n2)cc1.I.

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

The InChIKey is QWKXMGDOUMBYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O3.HI/c1-29-19-9-7-18(8-10-19)21-26-20(31-27-21)6-3-2-4-11-24-22(23)25-12-5-13-28-14-16-30-17-15-28;/h7-10H,2-6,11-17H2,1H3,(H3,23,24,25);1H.

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

1-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 558.47 g/mol, XLogP of 2.70, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111036173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).