3-[2-(diethylamino)-3-phenylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide

C23H38IN5OS — CID 109457059

About 3-[2-(diethylamino)-3-phenylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide

3-[2-(diethylamino)-3-phenylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 109457059) has the molecular formula C23H38IN5OS and a molecular weight of 559.56 g/mol. Its IUPAC name is 3-[2-(diethylamino)-3-phenylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-[2-(diethylamino)-3-phenylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
• PubChem CID: 109457059
• Molecular Formula: C23H38IN5OS
• Molecular Weight: 559.56 g/mol
• Exact Mass: 559.18
• IUPAC Name: 3-[2-(diethylamino)-3-phenylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
• SMILES: CCN(CC)C(CN/C(=N/C)N(C)Cc1csc(C(C)OC)n1)Cc1ccccc1.I
• InChI: InChI=1S/C23H37N5OS.HI/c1-7-28(8-2)21(14-19-12-10-9-11-13-19)15-25-23(24-4)27(5)16-20-17-30-22(26-20)18(3)29-6;/h9-13,17-18,21H,7-8,14-16H2,1-6H3,(H,24,25);1H
• InChIKey: GFBASYXFGJJPNO-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 52.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.56
LogP ≤ 5	4.43
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 3-[2-(diethylamino)-3-phenylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?

The IUPAC name of 3-[2-(diethylamino)-3-phenylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide (CID 109457059) is 3-[2-(diethylamino)-3-phenylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide.

What is the SMILES notation for 3-[2-(diethylamino)-3-phenylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?

The canonical SMILES for 3-[2-(diethylamino)-3-phenylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide is CCN(CC)C(CN/C(=N/C)N(C)Cc1csc(C(C)OC)n1)Cc1ccccc1.I.

What is the InChIKey of 3-[2-(diethylamino)-3-phenylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?

The InChIKey is GFBASYXFGJJPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5OS.HI/c1-7-28(8-2)21(14-19-12-10-9-11-13-19)15-25-23(24-4)27(5)16-20-17-30-22(26-20)18(3)29-6;/h9-13,17-18,21H,7-8,14-16H2,1-6H3,(H,24,25);1H.

What are the key properties of 3-[2-(diethylamino)-3-phenylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?

3-[2-(diethylamino)-3-phenylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 559.56 g/mol, XLogP of 4.43, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(diethylamino)-3-phenylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 109457059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).