1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide

C20H29F2IN4OS — CID 109418959

About 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide

1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 109418959) has the molecular formula C20H29F2IN4OS and a molecular weight of 538.45 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
• PubChem CID: 109418959
• Molecular Formula: C20H29F2IN4OS
• Molecular Weight: 538.45 g/mol
• Exact Mass: 538.11
• IUPAC Name: 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1cccs1)NCC(c1c(F)cccc1F)N(C)C.I
• InChI: InChI=1S/C20H28F2N4OS.HI/c1-5-23-19(25-13-20(2,27)17-10-7-11-28-17)24-12-16(26(3)4)18-14(21)8-6-9-15(18)22;/h6-11,16,27H,5,12-13H2,1-4H3,(H2,23,24,25);1H
• InChIKey: LZIUIWXMVWNXIR-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 59.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.45
LogP ≤ 5	3.71
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-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 109418959) is 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1cccs1)NCC(c1c(F)cccc1F)N(C)C.I.

What is the InChIKey of 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?

The InChIKey is LZIUIWXMVWNXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N4OS.HI/c1-5-23-19(25-13-20(2,27)17-10-7-11-28-17)24-12-16(26(3)4)18-14(21)8-6-9-15(18)22;/h6-11,16,27H,5,12-13H2,1-4H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?

1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 538.45 g/mol, XLogP of 3.71, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109418959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).