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

C21H39IN4O2S — CID 111966480

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

1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (PubChem CID 111966480) has the molecular formula C21H39IN4O2S and a molecular weight of 538.54 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
• PubChem CID: 111966480
• Molecular Formula: C21H39IN4O2S
• Molecular Weight: 538.54 g/mol
• Exact Mass: 538.18
• IUPAC Name: 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccc(C)s1)N1CCOCC1)NCCCOCC(C)C.I
• InChI: InChI=1S/C21H38N4O2S.HI/c1-5-22-21(23-9-6-12-27-16-17(2)3)24-15-19(20-8-7-18(4)28-20)25-10-13-26-14-11-25;/h7-8,17,19H,5-6,9-16H2,1-4H3,(H2,22,23,24);1H
• InChIKey: AIXGKOWPZSYOMR-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.54
LogP ≤ 5	3.67
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-(2-methylpropoxy)propyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (CID 111966480) is 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.

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

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

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

The InChIKey is AIXGKOWPZSYOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O2S.HI/c1-5-22-21(23-9-6-12-27-16-17(2)3)24-15-19(20-8-7-18(4)28-20)25-10-13-26-14-11-25;/h7-8,17,19H,5-6,9-16H2,1-4H3,(H2,22,23,24);1H.

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

1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide has a molecular weight of 538.54 g/mol, XLogP of 3.67, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111966480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).