1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide

C21H28F3IN4O2 — CID 111995106

About 1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide

1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111995106) has the molecular formula C21H28F3IN4O2 and a molecular weight of 552.38 g/mol. Its IUPAC name is 1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
• PubChem CID: 111995106
• Molecular Formula: C21H28F3IN4O2
• Molecular Weight: 552.38 g/mol
• Exact Mass: 552.12
• IUPAC Name: 1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)c1ccco1)NC1CCN(Cc2ccc(C(F)(F)F)cc2)C1.I
• InChI: InChI=1S/C21H27F3N4O2.HI/c1-2-25-20(26-12-18(29)19-4-3-11-30-19)27-17-9-10-28(14-17)13-15-5-7-16(8-6-15)21(22,23)24;/h3-8,11,17-18,29H,2,9-10,12-14H2,1H3,(H2,25,26,27);1H
• InChIKey: LDRPSGUFNTYCEQ-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 73.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.38
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide (CID 111995106) is 1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccco1)NC1CCN(Cc2ccc(C(F)(F)F)cc2)C1.I.

What is the InChIKey of 1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide?

The InChIKey is LDRPSGUFNTYCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O2.HI/c1-2-25-20(26-12-18(29)19-4-3-11-30-19)27-17-9-10-28(14-17)13-15-5-7-16(8-6-15)21(22,23)24;/h3-8,11,17-18,29H,2,9-10,12-14H2,1H3,(H2,25,26,27);1H.

What are the key properties of 1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide?

1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 552.38 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111995106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).