2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

C21H27F3IN5O2 — CID 111848032

About 2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111848032) has the molecular formula C21H27F3IN5O2 and a molecular weight of 565.38 g/mol. Its IUPAC name is 2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111848032
• Molecular Formula: C21H27F3IN5O2
• Molecular Weight: 565.38 g/mol
• Exact Mass: 565.12
• IUPAC Name: 2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(N2CCOC(C)C2)nc1)NCc1ccccc1OC(F)(F)F.I
• InChI: InChI=1S/C21H26F3N5O2.HI/c1-15-14-29(9-10-30-15)19-8-7-16(11-26-19)12-27-20(25-2)28-13-17-5-3-4-6-18(17)31-21(22,23)24;/h3-8,11,15H,9-10,12-14H2,1-2H3,(H2,25,27,28);1H
• InChIKey: YXNHVMGBBCDPCU-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 71.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.38
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111848032) is 2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(N2CCOC(C)C2)nc1)NCc1ccccc1OC(F)(F)F.I.

What is the InChIKey of 2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is YXNHVMGBBCDPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O2.HI/c1-15-14-29(9-10-30-15)19-8-7-16(11-26-19)12-27-20(25-2)28-13-17-5-3-4-6-18(17)31-21(22,23)24;/h3-8,11,15H,9-10,12-14H2,1-2H3,(H2,25,27,28);1H.

What are the key properties of 2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?

2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 565.38 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111848032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).