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

C20H31IN4OS — CID 109423037

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

3-ethyl-2-[3-(4-methoxyphenyl)butyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109423037) has the molecular formula C20H31IN4OS and a molecular weight of 502.47 g/mol. Its IUPAC name is 3-ethyl-2-[3-(4-methoxyphenyl)butyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-ethyl-2-[3-(4-methoxyphenyl)butyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 109423037
• Molecular Formula: C20H31IN4OS
• Molecular Weight: 502.47 g/mol
• Exact Mass: 502.13
• IUPAC Name: 3-ethyl-2-[3-(4-methoxyphenyl)butyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCC(C)c1ccc(OC)cc1)N(C)Cc1csc(C)n1.I
• InChI: InChI=1S/C20H30N4OS.HI/c1-6-21-20(24(4)13-18-14-26-16(3)23-18)22-12-11-15(2)17-7-9-19(25-5)10-8-17;/h7-10,14-15H,6,11-13H2,1-5H3,(H,21,22);1H
• InChIKey: DZZJSQBWXSJZNV-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 49.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.47
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 3-ethyl-2-[3-(4-methoxyphenyl)butyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109423037) is 3-ethyl-2-[3-(4-methoxyphenyl)butyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 3-ethyl-2-[3-(4-methoxyphenyl)butyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CCC(C)c1ccc(OC)cc1)N(C)Cc1csc(C)n1.I.

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

The InChIKey is DZZJSQBWXSJZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4OS.HI/c1-6-21-20(24(4)13-18-14-26-16(3)23-18)22-12-11-15(2)17-7-9-19(25-5)10-8-17;/h7-10,14-15H,6,11-13H2,1-5H3,(H,21,22);1H.

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

3-ethyl-2-[3-(4-methoxyphenyl)butyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 502.47 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[3-(4-methoxyphenyl)butyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109423037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).