1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide

C20H31IN4O2S — CID 109491944

About 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide

1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 109491944) has the molecular formula C20H31IN4O2S and a molecular weight of 518.47 g/mol. Its IUPAC name is 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
• PubChem CID: 109491944
• Molecular Formula: C20H31IN4O2S
• Molecular Weight: 518.47 g/mol
• Exact Mass: 518.12
• IUPAC Name: 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ncc(CC)s1)NCC(O)c1cccc(OC(C)C)c1.I
• InChI: InChI=1S/C20H30N4O2S.HI/c1-5-17-11-22-19(27-17)13-24-20(21-6-2)23-12-18(25)15-8-7-9-16(10-15)26-14(3)4;/h7-11,14,18,25H,5-6,12-13H2,1-4H3,(H2,21,23,24);1H
• InChIKey: SFSMOIPOMIRALZ-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 78.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.47
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
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-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide (CID 109491944) is 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncc(CC)s1)NCC(O)c1cccc(OC(C)C)c1.I.

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

The InChIKey is SFSMOIPOMIRALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2S.HI/c1-5-17-11-22-19(27-17)13-24-20(21-6-2)23-12-18(25)15-8-7-9-16(10-15)26-14(3)4;/h7-11,14,18,25H,5-6,12-13H2,1-4H3,(H2,21,23,24);1H.

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

1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 518.47 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109491944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).