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

C22H35IN4O2S — CID 111298476

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

1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide (PubChem CID 111298476) has the molecular formula C22H35IN4O2S and a molecular weight of 546.52 g/mol. Its IUPAC name is 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
• PubChem CID: 111298476
• Molecular Formula: C22H35IN4O2S
• Molecular Weight: 546.52 g/mol
• Exact Mass: 546.15
• IUPAC Name: 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
• SMILES: CCOc1ccc(C(C)N/C(=N/C)NCCCCc2nc(C)cs2)cc1OCC.I
• InChI: InChI=1S/C22H34N4O2S.HI/c1-6-27-19-12-11-18(14-20(19)28-7-2)17(4)26-22(23-5)24-13-9-8-10-21-25-16(3)15-29-21;/h11-12,14-15,17H,6-10,13H2,1-5H3,(H2,23,24,26);1H
• InChIKey: OQHOPGDAFJKEKP-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 67.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.52
LogP ≤ 5	5.12
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-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide?

The IUPAC name of 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide (CID 111298476) is 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide is CCOc1ccc(C(C)N/C(=N/C)NCCCCc2nc(C)cs2)cc1OCC.I.

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

The InChIKey is OQHOPGDAFJKEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2S.HI/c1-6-27-19-12-11-18(14-20(19)28-7-2)17(4)26-22(23-5)24-13-9-8-10-21-25-16(3)15-29-21;/h11-12,14-15,17H,6-10,13H2,1-5H3,(H2,23,24,26);1H.

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

1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide has a molecular weight of 546.52 g/mol, XLogP of 5.12, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111298476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).