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

C22H34IN5OS — CID 109422567

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

3-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109422567) has the molecular formula C22H34IN5OS and a molecular weight of 543.52 g/mol. Its IUPAC name is 3-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 109422567
• Molecular Formula: C22H34IN5OS
• Molecular Weight: 543.52 g/mol
• Exact Mass: 543.15
• IUPAC Name: 3-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccccc1OC)N1CCCC1)N(C)Cc1csc(C)n1.I
• InChI: InChI=1S/C22H33N5OS.HI/c1-5-23-22(26(3)15-18-16-29-17(2)25-18)24-14-20(27-12-8-9-13-27)19-10-6-7-11-21(19)28-4;/h6-7,10-11,16,20H,5,8-9,12-15H2,1-4H3,(H,23,24);1H
• InChIKey: QRTRORZRAOYFIV-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 52.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.52
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
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 3-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 3-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109422567) is 3-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 3-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC(c1ccccc1OC)N1CCCC1)N(C)Cc1csc(C)n1.I.

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

The InChIKey is QRTRORZRAOYFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5OS.HI/c1-5-23-22(26(3)15-18-16-29-17(2)25-18)24-14-20(27-12-8-9-13-27)19-10-6-7-11-21(19)28-4;/h6-7,10-11,16,20H,5,8-9,12-15H2,1-4H3,(H,23,24);1H.

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

3-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 543.52 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109422567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).