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

C20H31IN4O3S — CID 109423237

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

2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109423237) has the molecular formula C20H31IN4O3S and a molecular weight of 534.46 g/mol. Its IUPAC name is 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 109423237
• Molecular Formula: C20H31IN4O3S
• Molecular Weight: 534.46 g/mol
• Exact Mass: 534.12
• IUPAC Name: 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(OC)c(OCC)c(OC)c1)N(C)Cc1csc(C)n1.I
• InChI: InChI=1S/C20H30N4O3S.HI/c1-7-21-20(24(4)12-16-13-28-14(3)23-16)22-11-15-9-17(25-5)19(27-8-2)18(10-15)26-6;/h9-10,13H,7-8,11-12H2,1-6H3,(H,21,22);1H
• InChIKey: WCUZGNMWYWPUAT-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 68.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.46
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109423237) is 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(OC)c(OCC)c(OC)c1)N(C)Cc1csc(C)n1.I.

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

The InChIKey is WCUZGNMWYWPUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3S.HI/c1-7-21-20(24(4)12-16-13-28-14(3)23-16)22-11-15-9-17(25-5)19(27-8-2)18(10-15)26-6;/h9-10,13H,7-8,11-12H2,1-6H3,(H,21,22);1H.

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

2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 534.46 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109423237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).