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

C19H23F3IN5O2 — CID 111049301

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

2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (PubChem CID 111049301) has the molecular formula C19H23F3IN5O2 and a molecular weight of 537.32 g/mol. Its IUPAC name is 2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
• PubChem CID: 111049301
• Molecular Formula: C19H23F3IN5O2
• Molecular Weight: 537.32 g/mol
• Exact Mass: 537.08
• IUPAC Name: 2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
• SMILES: CC1CN(c2ccc(C/N=C(\N)Nc3ccc(OC(F)(F)F)cc3)cn2)CCO1.I
• InChI: InChI=1S/C19H22F3N5O2.HI/c1-13-12-27(8-9-28-13)17-7-2-14(10-24-17)11-25-18(23)26-15-3-5-16(6-4-15)29-19(20,21)22;/h2-7,10,13H,8-9,11-12H2,1H3,(H3,23,25,26);1H
• InChIKey: VANFCYHHLDELRC-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 85.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.32
LogP ≤ 5	3.75
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-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?

The IUPAC name of 2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (CID 111049301) is 2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is CC1CN(c2ccc(C/N=C(\N)Nc3ccc(OC(F)(F)F)cc3)cn2)CCO1.I.

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

The InChIKey is VANFCYHHLDELRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O2.HI/c1-13-12-27(8-9-28-13)17-7-2-14(10-24-17)11-25-18(23)26-15-3-5-16(6-4-15)29-19(20,21)22;/h2-7,10,13H,8-9,11-12H2,1H3,(H3,23,25,26);1H.

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

2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide has a molecular weight of 537.32 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 111049301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).