2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide

C22H33ClIN3O4 — CID 111660296

About 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide

2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide (PubChem CID 111660296) has the molecular formula C22H33ClIN3O4 and a molecular weight of 565.88 g/mol. Its IUPAC name is 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111660296
• Molecular Formula: C22H33ClIN3O4
• Molecular Weight: 565.88 g/mol
• Exact Mass: 565.12
• IUPAC Name: 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(Cl)c(OCC)c(OC)c1)NCC(C)(O)c1cc(C)oc1C.I
• InChI: InChI=1S/C22H32ClN3O4.HI/c1-7-24-21(26-13-22(5,27)17-9-14(3)30-15(17)4)25-12-16-10-18(23)20(29-8-2)19(11-16)28-6;/h9-11,27H,7-8,12-13H2,1-6H3,(H2,24,25,26);1H
• InChIKey: GLYCGZIPIOTQSD-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 88.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.88
LogP ≤ 5	4.54
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 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide (CID 111660296) is 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1cc(Cl)c(OCC)c(OC)c1)NCC(C)(O)c1cc(C)oc1C.I.

What is the InChIKey of 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide?

The InChIKey is GLYCGZIPIOTQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN3O4.HI/c1-7-24-21(26-13-22(5,27)17-9-14(3)30-15(17)4)25-12-16-10-18(23)20(29-8-2)19(11-16)28-6;/h9-11,27H,7-8,12-13H2,1-6H3,(H2,24,25,26);1H.

What are the key properties of 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide?

2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide has a molecular weight of 565.88 g/mol, XLogP of 4.54, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111660296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).