1-[2-(furan-2-yl)ethyl]-3-(6-oxaspiro[4.5]decan-9-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C24H31F3IN3O2 — CID 110060401

About 1-[2-(furan-2-yl)ethyl]-3-(6-oxaspiro[4.5]decan-9-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-3-(6-oxaspiro[4.5]decan-9-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 110060401) has the molecular formula C24H31F3IN3O2 and a molecular weight of 577.43 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-(6-oxaspiro[4.5]decan-9-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-3-(6-oxaspiro[4.5]decan-9-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 110060401
• Molecular Formula: C24H31F3IN3O2
• Molecular Weight: 577.43 g/mol
• Exact Mass: 577.14
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-3-(6-oxaspiro[4.5]decan-9-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: FC(F)(F)c1cccc(C/N=C(\NCCc2ccco2)NC2CCOC3(CCCC3)C2)c1.I
• InChI: InChI=1S/C24H30F3N3O2.HI/c25-24(26,27)19-6-3-5-18(15-19)17-29-22(28-12-8-21-7-4-13-31-21)30-20-9-14-32-23(16-20)10-1-2-11-23;/h3-7,13,15,20H,1-2,8-12,14,16-17H2,(H2,28,29,30);1H
• InChIKey: GSYONSNSSUXITQ-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 58.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.43
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-(furan-2-yl)ethyl]-3-(6-oxaspiro[4.5]decan-9-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(6-oxaspiro[4.5]decan-9-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 110060401) is 1-[2-(furan-2-yl)ethyl]-3-(6-oxaspiro[4.5]decan-9-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-(6-oxaspiro[4.5]decan-9-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-(6-oxaspiro[4.5]decan-9-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is FC(F)(F)c1cccc(C/N=C(\NCCc2ccco2)NC2CCOC3(CCCC3)C2)c1.I.

What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-(6-oxaspiro[4.5]decan-9-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is GSYONSNSSUXITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N3O2.HI/c25-24(26,27)19-6-3-5-18(15-19)17-29-22(28-12-8-21-7-4-13-31-21)30-20-9-14-32-23(16-20)10-1-2-11-23;/h3-7,13,15,20H,1-2,8-12,14,16-17H2,(H2,28,29,30);1H.

What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-(6-oxaspiro[4.5]decan-9-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?

1-[2-(furan-2-yl)ethyl]-3-(6-oxaspiro[4.5]decan-9-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 577.43 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)ethyl]-3-(6-oxaspiro[4.5]decan-9-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110060401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).