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

C22H33IN4O2S — CID 111531400

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

2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111531400) has the molecular formula C22H33IN4O2S and a molecular weight of 544.50 g/mol. Its IUPAC name is 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111531400
• Molecular Formula: C22H33IN4O2S
• Molecular Weight: 544.50 g/mol
• Exact Mass: 544.14
• IUPAC Name: 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
• SMILES: C=CCc1cc(C/N=C(\NCC)NCCc2ncc(CC)s2)cc(OC)c1OC.I
• InChI: InChI=1S/C22H32N4O2S.HI/c1-6-9-17-12-16(13-19(27-4)21(17)28-5)14-26-22(23-8-3)24-11-10-20-25-15-18(7-2)29-20;/h6,12-13,15H,1,7-11,14H2,2-5H3,(H2,23,24,26);1H
• InChIKey: QENOMBCELIQHKI-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 67.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.50
LogP ≤ 5	4.37
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide (CID 111531400) is 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide is C=CCc1cc(C/N=C(\NCC)NCCc2ncc(CC)s2)cc(OC)c1OC.I.

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

The InChIKey is QENOMBCELIQHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S.HI/c1-6-9-17-12-16(13-19(27-4)21(17)28-5)14-26-22(23-8-3)24-11-10-20-25-15-18(7-2)29-20;/h6,12-13,15H,1,7-11,14H2,2-5H3,(H2,23,24,26);1H.

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

2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 544.50 g/mol, XLogP of 4.37, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111531400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).