1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide

C20H29FIN5O — CID 111639061

About 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide

1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide (PubChem CID 111639061) has the molecular formula C20H29FIN5O and a molecular weight of 501.39 g/mol. Its IUPAC name is 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111639061
• Molecular Formula: C20H29FIN5O
• Molecular Weight: 501.39 g/mol
• Exact Mass: 501.14
• IUPAC Name: 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCc1nc(C(C)C)no1)NCC1(c2cccc(F)c2)CC1.I
• InChI: InChI=1S/C20H28FN5O.HI/c1-14(2)18-25-17(27-26-18)8-5-11-23-19(22-3)24-13-20(9-10-20)15-6-4-7-16(21)12-15;/h4,6-7,12,14H,5,8-11,13H2,1-3H3,(H2,22,23,24);1H
• InChIKey: VYDOSPMPNAWOAG-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 75.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.39
LogP ≤ 5	3.78
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-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide (CID 111639061) is 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide is C/N=C(\NCCCc1nc(C(C)C)no1)NCC1(c2cccc(F)c2)CC1.I.

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

The InChIKey is VYDOSPMPNAWOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5O.HI/c1-14(2)18-25-17(27-26-18)8-5-11-23-19(22-3)24-13-20(9-10-20)15-6-4-7-16(21)12-15;/h4,6-7,12,14H,5,8-11,13H2,1-3H3,(H2,22,23,24);1H.

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

1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide has a molecular weight of 501.39 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111639061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).