1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

C24H37IN4O3 — CID 111007972

About 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111007972) has the molecular formula C24H37IN4O3 and a molecular weight of 556.49 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111007972
• Molecular Formula: C24H37IN4O3
• Molecular Weight: 556.49 g/mol
• Exact Mass: 556.19
• IUPAC Name: 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
• SMILES: CCOc1ccc(CCN/C(=N/C)NCC(c2ccco2)N2CCCC2)cc1OCC.I
• InChI: InChI=1S/C24H36N4O3.HI/c1-4-29-22-11-10-19(17-23(22)30-5-2)12-13-26-24(25-3)27-18-20(21-9-8-16-31-21)28-14-6-7-15-28;/h8-11,16-17,20H,4-7,12-15,18H2,1-3H3,(H2,25,26,27);1H
• InChIKey: OZYBTUADBJGVOU-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 71.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.49
LogP ≤ 5	4.24
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-(3,4-diethoxyphenyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (CID 111007972) is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is CCOc1ccc(CCN/C(=N/C)NCC(c2ccco2)N2CCCC2)cc1OCC.I.

What is the InChIKey of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The InChIKey is OZYBTUADBJGVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O3.HI/c1-4-29-22-11-10-19(17-23(22)30-5-2)12-13-26-24(25-3)27-18-20(21-9-8-16-31-21)28-14-6-7-15-28;/h8-11,16-17,20H,4-7,12-15,18H2,1-3H3,(H2,25,26,27);1H.

What are the key properties of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 556.49 g/mol, XLogP of 4.24, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111007972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).