1-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

C20H29F3IN5O — CID 111295594

About 1-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

1-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 111295594) has the molecular formula C20H29F3IN5O and a molecular weight of 539.38 g/mol. Its IUPAC name is 1-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
• PubChem CID: 111295594
• Molecular Formula: C20H29F3IN5O
• Molecular Weight: 539.38 g/mol
• Exact Mass: 539.14
• IUPAC Name: 1-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCc1nc(C(C)C)no1)NCCc1ccc(C(F)(F)F)cc1.I
• InChI: InChI=1S/C20H28F3N5O.HI/c1-4-24-19(25-12-5-6-17-27-18(14(2)3)28-29-17)26-13-11-15-7-9-16(10-8-15)20(21,22)23;/h7-10,14H,4-6,11-13H2,1-3H3,(H2,24,25,26);1H
• InChIKey: GQNOGZNKZWJQRU-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 75.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.38
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (CID 111295594) is 1-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is CCN/C(=N\CCCc1nc(C(C)C)no1)NCCc1ccc(C(F)(F)F)cc1.I.

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

The InChIKey is GQNOGZNKZWJQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N5O.HI/c1-4-24-19(25-12-5-6-17-27-18(14(2)3)28-29-17)26-13-11-15-7-9-16(10-8-15)20(21,22)23;/h7-10,14H,4-6,11-13H2,1-3H3,(H2,24,25,26);1H.

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

1-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 539.38 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111295594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).