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

C22H34IN5O2S — CID 109460915

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

1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 109460915) has the molecular formula C22H34IN5O2S and a molecular weight of 559.52 g/mol. Its IUPAC name is 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 109460915
• Molecular Formula: C22H34IN5O2S
• Molecular Weight: 559.52 g/mol
• Exact Mass: 559.15
• IUPAC Name: 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCc1csc(N2CCCC2)n1)Nc1cccc(OCCCOC)c1.I
• InChI: InChI=1S/C22H33N5O2S.HI/c1-3-23-21(25-18-8-6-9-20(16-18)29-15-7-14-28-2)24-11-10-19-17-30-22(26-19)27-12-4-5-13-27;/h6,8-9,16-17H,3-5,7,10-15H2,1-2H3,(H2,23,24,25);1H
• InChIKey: MALNJTIKOSHCJE-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 71.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.52
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(3-methoxypropoxy)phenyl]-2-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (CID 109460915) is 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1csc(N2CCCC2)n1)Nc1cccc(OCCCOC)c1.I.

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

The InChIKey is MALNJTIKOSHCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2S.HI/c1-3-23-21(25-18-8-6-9-20(16-18)29-15-7-14-28-2)24-11-10-19-17-30-22(26-19)27-12-4-5-13-27;/h6,8-9,16-17H,3-5,7,10-15H2,1-2H3,(H2,23,24,25);1H.

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

1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 559.52 g/mol, XLogP of 4.40, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109460915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).