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

C19H30IN5OS — CID 111932363

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

1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111932363) has the molecular formula C19H30IN5OS and a molecular weight of 503.45 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111932363
• Molecular Formula: C19H30IN5OS
• Molecular Weight: 503.45 g/mol
• Exact Mass: 503.12
• IUPAC Name: 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(NCCOC)cc1)NCCc1csc(C)n1.I
• InChI: InChI=1S/C19H29N5OS.HI/c1-4-20-19(22-10-9-18-14-26-15(2)24-18)23-13-16-5-7-17(8-6-16)21-11-12-25-3;/h5-8,14,21H,4,9-13H2,1-3H3,(H2,20,22,23);1H
• InChIKey: CHDTZIJLCRXSBX-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 70.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.45
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
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-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (CID 111932363) is 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(NCCOC)cc1)NCCc1csc(C)n1.I.

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

The InChIKey is CHDTZIJLCRXSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5OS.HI/c1-4-20-19(22-10-9-18-14-26-15(2)24-18)23-13-16-5-7-17(8-6-16)21-11-12-25-3;/h5-8,14,21H,4,9-13H2,1-3H3,(H2,20,22,23);1H.

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

1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 503.45 g/mol, XLogP of 3.43, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111932363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).