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

C21H25F2IN4O — CID 111566666

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

1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111566666) has the molecular formula C21H25F2IN4O and a molecular weight of 514.36 g/mol. Its IUPAC name is 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111566666
• Molecular Formula: C21H25F2IN4O
• Molecular Weight: 514.36 g/mol
• Exact Mass: 514.10
• IUPAC Name: 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCc1cccc(F)c1F)NCc1ccc(N2CCCC2=O)cc1.I
• InChI: InChI=1S/C21H24F2N4O.HI/c1-24-21(25-12-11-16-4-2-5-18(22)20(16)23)26-14-15-7-9-17(10-8-15)27-13-3-6-19(27)28;/h2,4-5,7-10H,3,6,11-14H2,1H3,(H2,24,25,26);1H
• InChIKey: JVRDIJHMIOAKJR-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 56.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.36
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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-(2,3-difluorophenyl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111566666) is 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCc1cccc(F)c1F)NCc1ccc(N2CCCC2=O)cc1.I.

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

The InChIKey is JVRDIJHMIOAKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O.HI/c1-24-21(25-12-11-16-4-2-5-18(22)20(16)23)26-14-15-7-9-17(10-8-15)27-13-3-6-19(27)28;/h2,4-5,7-10H,3,6,11-14H2,1H3,(H2,24,25,26);1H.

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

1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 514.36 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111566666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).