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

C20H29F3IN5O2 — CID 109471740

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

1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109471740) has the molecular formula C20H29F3IN5O2 and a molecular weight of 555.38 g/mol. Its IUPAC name is 1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
• PubChem CID: 109471740
• Molecular Formula: C20H29F3IN5O2
• Molecular Weight: 555.38 g/mol
• Exact Mass: 555.13
• IUPAC Name: 1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCCCc1nc(-c2ccc(OC)cc2)no1)NCCC(F)(F)F.I
• InChI: InChI=1S/C20H28F3N5O2.HI/c1-3-24-19(26-14-12-20(21,22)23)25-13-6-4-5-7-17-27-18(28-30-17)15-8-10-16(29-2)11-9-15;/h8-11H,3-7,12-14H2,1-2H3,(H2,24,25,26);1H
• InChIKey: SBTIAKVNHRXHFX-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 84.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.38
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109471740) is 1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CCCCCc1nc(-c2ccc(OC)cc2)no1)NCCC(F)(F)F.I.

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

The InChIKey is SBTIAKVNHRXHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N5O2.HI/c1-3-24-19(26-14-12-20(21,22)23)25-13-6-4-5-7-17-27-18(28-30-17)15-8-10-16(29-2)11-9-15;/h8-11H,3-7,12-14H2,1-2H3,(H2,24,25,26);1H.

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

1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 555.38 g/mol, XLogP of 4.58, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109471740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).