1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide

C22H34IN5OS — CID 111796364

About 1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide

1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111796364) has the molecular formula C22H34IN5OS and a molecular weight of 543.52 g/mol. Its IUPAC name is 1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111796364
• Molecular Formula: C22H34IN5OS
• Molecular Weight: 543.52 g/mol
• Exact Mass: 543.15
• IUPAC Name: 1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1cccc(OC)c1)N1CCCC1)NCCc1ncc(C)s1.I
• InChI: InChI=1S/C22H33N5OS.HI/c1-4-23-22(24-11-10-21-25-15-17(2)29-21)26-16-20(27-12-5-6-13-27)18-8-7-9-19(14-18)28-3;/h7-9,14-15,20H,4-6,10-13,16H2,1-3H3,(H2,23,24,26);1H
• InChIKey: NZZVOXLUCPLVHF-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 61.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.52
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide (CID 111796364) is 1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(c1cccc(OC)c1)N1CCCC1)NCCc1ncc(C)s1.I.

What is the InChIKey of 1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?

The InChIKey is NZZVOXLUCPLVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5OS.HI/c1-4-23-22(24-11-10-21-25-15-17(2)29-21)26-16-20(27-12-5-6-13-27)18-8-7-9-19(14-18)28-3;/h7-9,14-15,20H,4-6,10-13,16H2,1-3H3,(H2,23,24,26);1H.

What are the key properties of 1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?

1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 543.52 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111796364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).