1-ethyl-3-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide

C20H27FIN3OS — CID 109420301

About 1-ethyl-3-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide

1-ethyl-3-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 109420301) has the molecular formula C20H27FIN3OS and a molecular weight of 503.43 g/mol. Its IUPAC name is 1-ethyl-3-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
• PubChem CID: 109420301
• Molecular Formula: C20H27FIN3OS
• Molecular Weight: 503.43 g/mol
• Exact Mass: 503.09
• IUPAC Name: 1-ethyl-3-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1cccs1)NCC1(c2ccccc2F)CC1.I
• InChI: InChI=1S/C20H26FN3OS.HI/c1-3-22-18(23-13-19(2,25)17-9-6-12-26-17)24-14-20(10-11-20)15-7-4-5-8-16(15)21;/h4-9,12,25H,3,10-11,13-14H2,1-2H3,(H2,22,23,24);1H
• InChIKey: KMXRBKQVIBXMGO-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 56.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.43
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
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-ethyl-3-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 109420301) is 1-ethyl-3-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1cccs1)NCC1(c2ccccc2F)CC1.I.

What is the InChIKey of 1-ethyl-3-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?

The InChIKey is KMXRBKQVIBXMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3OS.HI/c1-3-22-18(23-13-19(2,25)17-9-6-12-26-17)24-14-20(10-11-20)15-7-4-5-8-16(15)21;/h4-9,12,25H,3,10-11,13-14H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of 1-ethyl-3-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?

1-ethyl-3-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 503.43 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109420301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).