1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide

C21H30FIN4OS — CID 111795527

About 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide

1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 111795527) has the molecular formula C21H30FIN4OS and a molecular weight of 532.47 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111795527
• Molecular Formula: C21H30FIN4OS
• Molecular Weight: 532.47 g/mol
• Exact Mass: 532.12
• IUPAC Name: 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
• SMILES: C/N=C(\NCC(C)c1cccs1)NCC(c1ccc(F)cc1)N1CCOCC1.I
• InChI: InChI=1S/C21H29FN4OS.HI/c1-16(20-4-3-13-28-20)14-24-21(23-2)25-15-19(26-9-11-27-12-10-26)17-5-7-18(22)8-6-17;/h3-8,13,16,19H,9-12,14-15H2,1-2H3,(H2,23,24,25);1H
• InChIKey: VIBWTJNGPYOELF-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 48.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.47
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
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-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 111795527) is 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide is C/N=C(\NCC(C)c1cccs1)NCC(c1ccc(F)cc1)N1CCOCC1.I.

What is the InChIKey of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide?

The InChIKey is VIBWTJNGPYOELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4OS.HI/c1-16(20-4-3-13-28-20)14-24-21(23-2)25-15-19(26-9-11-27-12-10-26)17-5-7-18(22)8-6-17;/h3-8,13,16,19H,9-12,14-15H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide?

1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 532.47 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111795527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).