1-(3-chloro-4-methoxyphenyl)-2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]guanidine;hydroiodide

C19H22ClIN4O3 — CID 119159446

About 1-(3-chloro-4-methoxyphenyl)-2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]guanidine;hydroiodide

1-(3-chloro-4-methoxyphenyl)-2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 119159446) has the molecular formula C19H22ClIN4O3 and a molecular weight of 516.77 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-chloro-4-methoxyphenyl)-2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 119159446
• Molecular Formula: C19H22ClIN4O3
• Molecular Weight: 516.77 g/mol
• Exact Mass: 516.04
• IUPAC Name: 1-(3-chloro-4-methoxyphenyl)-2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]guanidine;hydroiodide
• SMILES: COc1ccc(N/C(N)=N/CCN2C(=O)C3C4C=CC(C4)C3C2=O)cc1Cl.I
• InChI: InChI=1S/C19H21ClN4O3.HI/c1-27-14-5-4-12(9-13(14)20)23-19(21)22-6-7-24-17(25)15-10-2-3-11(8-10)16(15)18(24)26;/h2-5,9-11,15-16H,6-8H2,1H3,(H3,21,22,23);1H
• InChIKey: DNMDDVFSPPKKFT-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 97.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.77
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]guanidine;hydroiodide (CID 119159446) is 1-(3-chloro-4-methoxyphenyl)-2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/CCN2C(=O)C3C4C=CC(C4)C3C2=O)cc1Cl.I.

What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]guanidine;hydroiodide?

The InChIKey is DNMDDVFSPPKKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3.HI/c1-27-14-5-4-12(9-13(14)20)23-19(21)22-6-7-24-17(25)15-10-2-3-11(8-10)16(15)18(24)26;/h2-5,9-11,15-16H,6-8H2,1H3,(H3,21,22,23);1H.

What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]guanidine;hydroiodide?

1-(3-chloro-4-methoxyphenyl)-2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 516.77 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-methoxyphenyl)-2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 119159446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).