1-(2,5-dimethoxyphenyl)-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide

C20H29IN4O3 — CID 111096057

About 1-(2,5-dimethoxyphenyl)-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide

1-(2,5-dimethoxyphenyl)-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (PubChem CID 111096057) has the molecular formula C20H29IN4O3 and a molecular weight of 500.38 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2,5-dimethoxyphenyl)-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
• PubChem CID: 111096057
• Molecular Formula: C20H29IN4O3
• Molecular Weight: 500.38 g/mol
• Exact Mass: 500.13
• IUPAC Name: 1-(2,5-dimethoxyphenyl)-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
• SMILES: COc1ccc(OC)c(N/C(N)=N/CC(c2ccc(C)o2)N2CCCC2)c1.I
• InChI: InChI=1S/C20H28N4O3.HI/c1-14-6-8-19(27-14)17(24-10-4-5-11-24)13-22-20(21)23-16-12-15(25-2)7-9-18(16)26-3;/h6-9,12,17H,4-5,10-11,13H2,1-3H3,(H3,21,22,23);1H
• InChIKey: HTEKOPMTRLQPTC-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.38
LogP ≤ 5	3.79
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'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?

The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (CID 111096057) is 1-(2,5-dimethoxyphenyl)-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?

The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is COc1ccc(OC)c(N/C(N)=N/CC(c2ccc(C)o2)N2CCCC2)c1.I.

What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?

The InChIKey is HTEKOPMTRLQPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3.HI/c1-14-6-8-19(27-14)17(24-10-4-5-11-24)13-22-20(21)23-16-12-15(25-2)7-9-18(16)26-3;/h6-9,12,17H,4-5,10-11,13H2,1-3H3,(H3,21,22,23);1H.

What are the key properties of 1-(2,5-dimethoxyphenyl)-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?

1-(2,5-dimethoxyphenyl)-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide has a molecular weight of 500.38 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,5-dimethoxyphenyl)-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111096057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).