1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide

C23H35IN4O2S — CID 111966324

About 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide

1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (PubChem CID 111966324) has the molecular formula C23H35IN4O2S and a molecular weight of 558.53 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
• PubChem CID: 111966324
• Molecular Formula: C23H35IN4O2S
• Molecular Weight: 558.53 g/mol
• Exact Mass: 558.15
• IUPAC Name: 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccc(C)s1)N1CCOCC1)NCCc1ccccc1OC.I
• InChI: InChI=1S/C23H34N4O2S.HI/c1-4-24-23(25-12-11-19-7-5-6-8-21(19)28-3)26-17-20(22-10-9-18(2)30-22)27-13-15-29-16-14-27;/h5-10,20H,4,11-17H2,1-3H3,(H2,24,25,26);1H
• InChIKey: LXQYLDWKTCJTCG-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.53
LogP ≤ 5	3.85
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-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (CID 111966324) is 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is CCN/C(=N\CC(c1ccc(C)s1)N1CCOCC1)NCCc1ccccc1OC.I.

What is the InChIKey of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?

The InChIKey is LXQYLDWKTCJTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2S.HI/c1-4-24-23(25-12-11-19-7-5-6-8-21(19)28-3)26-17-20(22-10-9-18(2)30-22)27-13-15-29-16-14-27;/h5-10,20H,4,11-17H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?

1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide has a molecular weight of 558.53 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111966324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).