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

C23H28F3IN4O — CID 111267072

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

1-ethyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111267072) has the molecular formula C23H28F3IN4O and a molecular weight of 560.40 g/mol. Its IUPAC name is 1-ethyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111267072
• Molecular Formula: C23H28F3IN4O
• Molecular Weight: 560.40 g/mol
• Exact Mass: 560.13
• IUPAC Name: 1-ethyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCc1ccccc1CN1CCCC1=O.I
• InChI: InChI=1S/C23H27F3N4O.HI/c1-2-27-22(28-14-17-7-5-10-20(13-17)23(24,25)26)29-15-18-8-3-4-9-19(18)16-30-12-6-11-21(30)31;/h3-5,7-10,13H,2,6,11-12,14-16H2,1H3,(H2,27,28,29);1H
• InChIKey: MYFUPHBNZHJSKT-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 56.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.40
LogP ≤ 5	4.70
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-ethyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111267072) is 1-ethyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCc1ccccc1CN1CCCC1=O.I.

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

The InChIKey is MYFUPHBNZHJSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O.HI/c1-2-27-22(28-14-17-7-5-10-20(13-17)23(24,25)26)29-15-18-8-3-4-9-19(18)16-30-12-6-11-21(30)31;/h3-5,7-10,13H,2,6,11-12,14-16H2,1H3,(H2,27,28,29);1H.

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

1-ethyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 560.40 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111267072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).