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

C22H37IN4O2S — CID 111275570

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

1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111275570) has the molecular formula C22H37IN4O2S and a molecular weight of 548.54 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111275570
• Molecular Formula: C22H37IN4O2S
• Molecular Weight: 548.54 g/mol
• Exact Mass: 548.17
• IUPAC Name: 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1(N2CCOCC2)CCSC1)N(C)Cc1ccc(OCC)cc1.I
• InChI: InChI=1S/C22H36N4O2S.HI/c1-4-23-21(25(3)16-19-6-8-20(9-7-19)28-5-2)24-17-22(10-15-29-18-22)26-11-13-27-14-12-26;/h6-9H,4-5,10-18H2,1-3H3,(H,23,24);1H
• InChIKey: KUGQTRUGVJSHEZ-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 49.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.54
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
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-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide (CID 111275570) is 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(N2CCOCC2)CCSC1)N(C)Cc1ccc(OCC)cc1.I.

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

The InChIKey is KUGQTRUGVJSHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2S.HI/c1-4-23-21(25(3)16-19-6-8-20(9-7-19)28-5-2)24-17-22(10-15-29-18-22)26-11-13-27-14-12-26;/h6-9H,4-5,10-18H2,1-3H3,(H,23,24);1H.

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

1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 548.54 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111275570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).