2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

C21H27F2IN4 — CID 111902762

About 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111902762) has the molecular formula C21H27F2IN4 and a molecular weight of 500.38 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111902762
• Molecular Formula: C21H27F2IN4
• Molecular Weight: 500.38 g/mol
• Exact Mass: 500.12
• IUPAC Name: 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(F)ccc1F)NCC1CCN(c2ccccc2)C1.I
• InChI: InChI=1S/C21H26F2N4.HI/c1-2-24-21(26-14-17-12-18(22)8-9-20(17)23)25-13-16-10-11-27(15-16)19-6-4-3-5-7-19;/h3-9,12,16H,2,10-11,13-15H2,1H3,(H2,24,25,26);1H
• InChIKey: ICZATBQGCWFJOX-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 39.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.38
LogP ≤ 5	4.16
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 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (CID 111902762) is 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(F)ccc1F)NCC1CCN(c2ccccc2)C1.I.

What is the InChIKey of 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?

The InChIKey is ICZATBQGCWFJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4.HI/c1-2-24-21(26-14-17-12-18(22)8-9-20(17)23)25-13-16-10-11-27(15-16)19-6-4-3-5-7-19;/h3-9,12,16H,2,10-11,13-15H2,1H3,(H2,24,25,26);1H.

What are the key properties of 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?

2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 500.38 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111902762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).