1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide

C20H34IN5OS2 — CID 111652463

About 1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide

1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide (PubChem CID 111652463) has the molecular formula C20H34IN5OS2 and a molecular weight of 551.56 g/mol. Its IUPAC name is 1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide
• PubChem CID: 111652463
• Molecular Formula: C20H34IN5OS2
• Molecular Weight: 551.56 g/mol
• Exact Mass: 551.12
• IUPAC Name: 1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCN(C)CCCOC)NCCc1ccc(-c2csc(C)n2)s1.I
• InChI: InChI=1S/C20H33N5OS2.HI/c1-5-21-20(23-11-13-25(3)12-6-14-26-4)22-10-9-17-7-8-19(28-17)18-15-27-16(2)24-18;/h7-8,15H,5-6,9-14H2,1-4H3,(H2,21,22,23);1H
• InChIKey: ZAJZZQZAAZUKPS-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 61.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.56
LogP ≤ 5	3.86
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-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide (CID 111652463) is 1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide is CCN/C(=N\CCN(C)CCCOC)NCCc1ccc(-c2csc(C)n2)s1.I.

What is the InChIKey of 1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide?

The InChIKey is ZAJZZQZAAZUKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5OS2.HI/c1-5-21-20(23-11-13-25(3)12-6-14-26-4)22-10-9-17-7-8-19(28-17)18-15-27-16(2)24-18;/h7-8,15H,5-6,9-14H2,1-4H3,(H2,21,22,23);1H.

What are the key properties of 1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide?

1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide has a molecular weight of 551.56 g/mol, XLogP of 3.86, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111652463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).