1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide

C22H37IN4O3S — CID 109460653

About 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 109460653) has the molecular formula C22H37IN4O3S and a molecular weight of 564.53 g/mol. Its IUPAC name is 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 109460653
• Molecular Formula: C22H37IN4O3S
• Molecular Weight: 564.53 g/mol
• Exact Mass: 564.16
• IUPAC Name: 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1(N2CCOCC2)CCSC1)Nc1cccc(OCCCOC)c1.I
• InChI: InChI=1S/C22H36N4O3S.HI/c1-3-23-21(25-19-6-4-7-20(16-19)29-12-5-11-27-2)24-17-22(8-15-30-18-22)26-9-13-28-14-10-26;/h4,6-7,16H,3,5,8-15,17-18H2,1-2H3,(H2,23,24,25);1H
• InChIKey: UAHXJTCOWGXQLX-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 67.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.53
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(3-methoxypropoxy)phenyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide (CID 109460653) is 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(N2CCOCC2)CCSC1)Nc1cccc(OCCCOC)c1.I.

What is the InChIKey of 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide?

The InChIKey is UAHXJTCOWGXQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3S.HI/c1-3-23-21(25-19-6-4-7-20(16-19)29-12-5-11-27-2)24-17-22(8-15-30-18-22)26-9-13-28-14-10-26;/h4,6-7,16H,3,5,8-15,17-18H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide?

1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 564.53 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109460653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).