1-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide

C23H29FIN5O2 — CID 111981792

About 1-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide

1-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide (PubChem CID 111981792) has the molecular formula C23H29FIN5O2 and a molecular weight of 553.42 g/mol. Its IUPAC name is 1-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111981792
• Molecular Formula: C23H29FIN5O2
• Molecular Weight: 553.42 g/mol
• Exact Mass: 553.14
• IUPAC Name: 1-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCc1ccc(Oc2ccccc2)c(F)c1)NCCc1nc(C(C)C)no1.I
• InChI: InChI=1S/C23H28FN5O2.HI/c1-16(2)22-28-21(31-29-22)12-14-27-23(25-3)26-13-11-17-9-10-20(19(24)15-17)30-18-7-5-4-6-8-18;/h4-10,15-16H,11-14H2,1-3H3,(H2,25,26,27);1H
• InChIKey: XPWNQYOLUKRAHC-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 84.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.42
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-fluoro-4-phenoxyphenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide (CID 111981792) is 1-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1ccc(Oc2ccccc2)c(F)c1)NCCc1nc(C(C)C)no1.I.

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

The InChIKey is XPWNQYOLUKRAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O2.HI/c1-16(2)22-28-21(31-29-22)12-14-27-23(25-3)26-13-11-17-9-10-20(19(24)15-17)30-18-7-5-4-6-8-18;/h4-10,15-16H,11-14H2,1-3H3,(H2,25,26,27);1H.

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

1-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide has a molecular weight of 553.42 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111981792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).