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

C22H34IN5OS — CID 111933595

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

1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111933595) has the molecular formula C22H34IN5OS and a molecular weight of 543.52 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111933595
• Molecular Formula: C22H34IN5OS
• Molecular Weight: 543.52 g/mol
• Exact Mass: 543.15
• IUPAC Name: 1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccc(C)cc1)N1CCOCC1)NCCc1csc(C)n1.I
• InChI: InChI=1S/C22H33N5OS.HI/c1-4-23-22(24-10-9-20-16-29-18(3)26-20)25-15-21(27-11-13-28-14-12-27)19-7-5-17(2)6-8-19;/h5-8,16,21H,4,9-15H2,1-3H3,(H2,23,24,25);1H
• InChIKey: UNDDXMKEFLXYOF-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 61.78 Ų
• H-Bond Donors: 2
• 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	3.55
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-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (CID 111933595) is 1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(c1ccc(C)cc1)N1CCOCC1)NCCc1csc(C)n1.I.

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

The InChIKey is UNDDXMKEFLXYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5OS.HI/c1-4-23-22(24-10-9-20-16-29-18(3)26-20)25-15-21(27-11-13-28-14-12-27)19-7-5-17(2)6-8-19;/h5-8,16,21H,4,9-15H2,1-3H3,(H2,23,24,25);1H.

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

1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 543.52 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111933595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).