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

C21H33IN4O2S — CID 111513307

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

1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111513307) has the molecular formula C21H33IN4O2S and a molecular weight of 532.49 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111513307
• Molecular Formula: C21H33IN4O2S
• Molecular Weight: 532.49 g/mol
• Exact Mass: 532.14
• IUPAC Name: 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ncc(CC)s1)NCCc1ccc(OCC)c(OCC)c1.I
• InChI: InChI=1S/C21H32N4O2S.HI/c1-5-17-14-24-20(28-17)15-25-21(22-6-2)23-12-11-16-9-10-18(26-7-3)19(13-16)27-8-4;/h9-10,13-14H,5-8,11-12,15H2,1-4H3,(H2,22,23,25);1H
• InChIKey: KOVRYIVIGXMFNT-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 67.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.49
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
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 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111513307) is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncc(CC)s1)NCCc1ccc(OCC)c(OCC)c1.I.

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

The InChIKey is KOVRYIVIGXMFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2S.HI/c1-5-17-14-24-20(28-17)15-25-21(22-6-2)23-12-11-16-9-10-18(26-7-3)19(13-16)27-8-4;/h9-10,13-14H,5-8,11-12,15H2,1-4H3,(H2,22,23,25);1H.

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

1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 532.49 g/mol, XLogP of 4.42, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111513307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).