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

C23H35IN4O2S — CID 111284108

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

1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111284108) has the molecular formula C23H35IN4O2S and a molecular weight of 558.53 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111284108
• Molecular Formula: C23H35IN4O2S
• Molecular Weight: 558.53 g/mol
• Exact Mass: 558.15
• IUPAC Name: 1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1cccs1)N1CCOCC1)NCCCc1ccc(OC)cc1.I
• InChI: InChI=1S/C23H34N4O2S.HI/c1-3-24-23(25-12-4-6-19-8-10-20(28-2)11-9-19)26-18-21(22-7-5-17-30-22)27-13-15-29-16-14-27;/h5,7-11,17,21H,3-4,6,12-16,18H2,1-2H3,(H2,24,25,26);1H
• InChIKey: ZRYHRQFSDMPEAB-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.53
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(4-methoxyphenyl)propyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111284108) is 1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(c1cccs1)N1CCOCC1)NCCCc1ccc(OC)cc1.I.

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

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

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

1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 558.53 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111284108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).