1-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide

C21H33IN4O2S — CID 109460211

About 1-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide

1-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide (PubChem CID 109460211) has the molecular formula C21H33IN4O2S and a molecular weight of 532.49 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
• PubChem CID: 109460211
• Molecular Formula: C21H33IN4O2S
• Molecular Weight: 532.49 g/mol
• Exact Mass: 532.14
• IUPAC Name: 1-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCc1nc(CC)c(C)s1)Nc1cccc(OCCCOC)c1.I
• InChI: InChI=1S/C21H32N4O2S.HI/c1-5-19-16(3)28-20(25-19)11-12-23-21(22-6-2)24-17-9-7-10-18(15-17)27-14-8-13-26-4;/h7,9-10,15H,5-6,8,11-14H2,1-4H3,(H2,22,23,24);1H
• InChIKey: NNHHHMAOEAPQTO-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 67.77 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	532.49
LogP ≤ 5	4.67
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-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide (CID 109460211) is 1-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide is CCN/C(=N\CCc1nc(CC)c(C)s1)Nc1cccc(OCCCOC)c1.I.

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

The InChIKey is NNHHHMAOEAPQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2S.HI/c1-5-19-16(3)28-20(25-19)11-12-23-21(22-6-2)24-17-9-7-10-18(15-17)27-14-8-13-26-4;/h7,9-10,15H,5-6,8,11-14H2,1-4H3,(H2,22,23,24);1H.

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

1-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide has a molecular weight of 532.49 g/mol, XLogP of 4.67, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 109460211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).