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

C24H35IN4O3 — CID 110059245

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

1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110059245) has the molecular formula C24H35IN4O3 and a molecular weight of 554.47 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide
• PubChem CID: 110059245
• Molecular Formula: C24H35IN4O3
• Molecular Weight: 554.47 g/mol
• Exact Mass: 554.18
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide
• SMILES: COc1ccccc1N1CCC(N/C(=N/CC2CCCCO2)NCCc2ccco2)C1.I
• InChI: InChI=1S/C24H34N4O3.HI/c1-29-23-10-3-2-9-22(23)28-14-12-19(18-28)27-24(25-13-11-20-8-6-16-30-20)26-17-21-7-4-5-15-31-21;/h2-3,6,8-10,16,19,21H,4-5,7,11-15,17-18H2,1H3,(H2,25,26,27);1H
• InChIKey: IOAJLZBZUTXXSB-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 71.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.47
LogP ≤ 5	3.83
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-(furan-2-yl)ethyl]-3-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide (CID 110059245) is 1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide is COc1ccccc1N1CCC(N/C(=N/CC2CCCCO2)NCCc2ccco2)C1.I.

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

The InChIKey is IOAJLZBZUTXXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3.HI/c1-29-23-10-3-2-9-22(23)28-14-12-19(18-28)27-24(25-13-11-20-8-6-16-30-20)26-17-21-7-4-5-15-31-21;/h2-3,6,8-10,16,19,21H,4-5,7,11-15,17-18H2,1H3,(H2,25,26,27);1H.

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

1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 554.47 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110059245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).