2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C20H25F3IN5O — CID 111069745

About 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide

2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111069745) has the molecular formula C20H25F3IN5O and a molecular weight of 535.35 g/mol. Its IUPAC name is 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111069745
• Molecular Formula: C20H25F3IN5O
• Molecular Weight: 535.35 g/mol
• Exact Mass: 535.11
• IUPAC Name: 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
• SMILES: I.N/C(=N\Cc1ccc(N2CCOCC2)cc1C(F)(F)F)NCCc1ccccn1
• InChI: InChI=1S/C20H24F3N5O.HI/c21-20(22,23)18-13-17(28-9-11-29-12-10-28)5-4-15(18)14-27-19(24)26-8-6-16-3-1-2-7-25-16;/h1-5,7,13H,6,8-12,14H2,(H3,24,26,27);1H
• InChIKey: WHZPZRWVPNACIC-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 75.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.35
LogP ≤ 5	3.20
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 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111069745) is 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide is I.N/C(=N\Cc1ccc(N2CCOCC2)cc1C(F)(F)F)NCCc1ccccn1.

What is the InChIKey of 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

The InChIKey is WHZPZRWVPNACIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O.HI/c21-20(22,23)18-13-17(28-9-11-29-12-10-28)5-4-15(18)14-27-19(24)26-8-6-16-3-1-2-7-25-16;/h1-5,7,13H,6,8-12,14H2,(H3,24,26,27);1H.

What are the key properties of 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 535.35 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111069745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).