1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

C21H32IN5S — CID 111326023

About 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111326023) has the molecular formula C21H32IN5S and a molecular weight of 513.49 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
• PubChem CID: 111326023
• Molecular Formula: C21H32IN5S
• Molecular Weight: 513.49 g/mol
• Exact Mass: 513.14
• IUPAC Name: 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccccc1)N1CCCC1)NCCc1csc(C)n1.I
• InChI: InChI=1S/C21H31N5S.HI/c1-3-22-21(23-12-11-19-16-27-17(2)25-19)24-15-20(26-13-7-8-14-26)18-9-5-4-6-10-18;/h4-6,9-10,16,20H,3,7-8,11-15H2,1-2H3,(H2,22,23,24);1H
• InChIKey: NIEHZUFWMLCEMH-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 52.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.49
LogP ≤ 5	4.00
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-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (CID 111326023) is 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(c1ccccc1)N1CCCC1)NCCc1csc(C)n1.I.

What is the InChIKey of 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?

The InChIKey is NIEHZUFWMLCEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5S.HI/c1-3-22-21(23-12-11-19-16-27-17(2)25-19)24-15-20(26-13-7-8-14-26)18-9-5-4-6-10-18;/h4-6,9-10,16,20H,3,7-8,11-15H2,1-2H3,(H2,22,23,24);1H.

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

1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 513.49 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111326023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).