1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide

C22H33IN4O3 — CID 111322883

About 1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide

1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (PubChem CID 111322883) has the molecular formula C22H33IN4O3 and a molecular weight of 528.44 g/mol. Its IUPAC name is 1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
• PubChem CID: 111322883
• Molecular Formula: C22H33IN4O3
• Molecular Weight: 528.44 g/mol
• Exact Mass: 528.16
• IUPAC Name: 1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccccc1OC)N1CCCC1)NCC(O)c1ccco1.I
• InChI: InChI=1S/C22H32N4O3.HI/c1-3-23-22(25-16-19(27)21-11-8-14-29-21)24-15-18(26-12-6-7-13-26)17-9-4-5-10-20(17)28-2;/h4-5,8-11,14,18-19,27H,3,6-7,12-13,15-16H2,1-2H3,(H2,23,24,25);1H
• InChIKey: HITMJRQLHILKCH-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 82.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.44
LogP ≤ 5	3.33
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 1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (CID 111322883) is 1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is CCN/C(=N\CC(c1ccccc1OC)N1CCCC1)NCC(O)c1ccco1.I.

What is the InChIKey of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?

The InChIKey is HITMJRQLHILKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3.HI/c1-3-23-22(25-16-19(27)21-11-8-14-29-21)24-15-18(26-12-6-7-13-26)17-9-4-5-10-20(17)28-2;/h4-5,8-11,14,18-19,27H,3,6-7,12-13,15-16H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?

1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide has a molecular weight of 528.44 g/mol, XLogP of 3.33, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111322883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).