1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

C20H27IN4O2S — CID 111932391

About 1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111932391) has the molecular formula C20H27IN4O2S and a molecular weight of 514.43 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111932391
• Molecular Formula: C20H27IN4O2S
• Molecular Weight: 514.43 g/mol
• Exact Mass: 514.09
• IUPAC Name: 1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
• SMILES: C#CCOc1cc(C/N=C(\NCC)NCCc2csc(C)n2)ccc1OC.I
• InChI: InChI=1S/C20H26N4O2S.HI/c1-5-11-26-19-12-16(7-8-18(19)25-4)13-23-20(21-6-2)22-10-9-17-14-27-15(3)24-17;/h1,7-8,12,14H,6,9-11,13H2,2-4H3,(H2,21,22,23);1H
• InChIKey: GDUXZAZNRREISE-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 67.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.43
LogP ≤ 5	3.39
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (CID 111932391) is 1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is C#CCOc1cc(C/N=C(\NCC)NCCc2csc(C)n2)ccc1OC.I.

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

The InChIKey is GDUXZAZNRREISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S.HI/c1-5-11-26-19-12-16(7-8-18(19)25-4)13-23-20(21-6-2)22-10-9-17-14-27-15(3)24-17;/h1,7-8,12,14H,6,9-11,13H2,2-4H3,(H2,21,22,23);1H.

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

1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 514.43 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111932391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).