1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C24H32FIN4O2 — CID 111678175

About 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111678175) has the molecular formula C24H32FIN4O2 and a molecular weight of 554.45 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111678175
• Molecular Formula: C24H32FIN4O2
• Molecular Weight: 554.45 g/mol
• Exact Mass: 554.16
• IUPAC Name: 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)NCC(C)Oc1ccc(F)cc1.I
• InChI: InChI=1S/C24H31FN4O2.HI/c1-3-26-24(27-15-18(2)31-22-11-9-21(25)10-12-22)28-16-19-6-4-7-20(14-19)17-29-13-5-8-23(29)30;/h4,6-7,9-12,14,18H,3,5,8,13,15-17H2,1-2H3,(H2,26,27,28);1H
• InChIKey: LSWJNORNFYQSBL-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.45
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-(4-fluorophenoxy)propyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111678175) is 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)NCC(C)Oc1ccc(F)cc1.I.

What is the InChIKey of 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The InChIKey is LSWJNORNFYQSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O2.HI/c1-3-26-24(27-15-18(2)31-22-11-9-21(25)10-12-22)28-16-19-6-4-7-20(14-19)17-29-13-5-8-23(29)30;/h4,6-7,9-12,14,18H,3,5,8,13,15-17H2,1-2H3,(H2,26,27,28);1H.

What are the key properties of 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 554.45 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111678175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).