1-[2-(furan-2-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

C25H37IN4O3 — CID 111862389

About 1-[2-(furan-2-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (PubChem CID 111862389) has the molecular formula C25H37IN4O3 and a molecular weight of 568.50 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
• PubChem CID: 111862389
• Molecular Formula: C25H37IN4O3
• Molecular Weight: 568.50 g/mol
• Exact Mass: 568.19
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
• SMILES: CCC(CC/N=C(\NCCc1ccco1)Nc1ccc(OC(C)C)cc1)N1CCCC1=O.I
• InChI: InChI=1S/C25H36N4O3.HI/c1-4-21(29-17-5-8-24(29)30)13-15-26-25(27-16-14-22-7-6-18-31-22)28-20-9-11-23(12-10-20)32-19(2)3;/h6-7,9-12,18-19,21H,4-5,8,13-17H2,1-3H3,(H2,26,27,28);1H
• InChIKey: ACYLMSAHSSRTKR-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 79.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.50
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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]-2-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (CID 111862389) is 1-[2-(furan-2-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is CCC(CC/N=C(\NCCc1ccco1)Nc1ccc(OC(C)C)cc1)N1CCCC1=O.I.

What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?

The InChIKey is ACYLMSAHSSRTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3.HI/c1-4-21(29-17-5-8-24(29)30)13-15-26-25(27-16-14-22-7-6-18-31-22)28-20-9-11-23(12-10-20)32-19(2)3;/h6-7,9-12,18-19,21H,4-5,8,13-17H2,1-3H3,(H2,26,27,28);1H.

What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?

1-[2-(furan-2-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide has a molecular weight of 568.50 g/mol, XLogP of 5.08, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111862389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).