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

C21H31IN4O2S — CID 111531750

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

1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111531750) has the molecular formula C21H31IN4O2S and a molecular weight of 530.48 g/mol. Its IUPAC name is 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111531750
• Molecular Formula: C21H31IN4O2S
• Molecular Weight: 530.48 g/mol
• Exact Mass: 530.12
• IUPAC Name: 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
• SMILES: C=CCc1cc(CN/C(=N/C)NCCc2ncc(CC)s2)cc(OC)c1OC.I
• InChI: InChI=1S/C21H30N4O2S.HI/c1-6-8-16-11-15(12-18(26-4)20(16)27-5)13-25-21(22-3)23-10-9-19-24-14-17(7-2)28-19;/h6,11-12,14H,1,7-10,13H2,2-5H3,(H2,22,23,25);1H
• InChIKey: SAQNDTPPGJFOLJ-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 67.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.48
LogP ≤ 5	3.98
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 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111531750) is 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide.

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

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

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

The InChIKey is SAQNDTPPGJFOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S.HI/c1-6-8-16-11-15(12-18(26-4)20(16)27-5)13-25-21(22-3)23-10-9-19-24-14-17(7-2)28-19;/h6,11-12,14H,1,7-10,13H2,2-5H3,(H2,22,23,25);1H.

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

1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 530.48 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111531750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).