2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide

C23H33FIN5O — CID 111853661

About 2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide

2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111853661) has the molecular formula C23H33FIN5O and a molecular weight of 541.45 g/mol. Its IUPAC name is 2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111853661
• Molecular Formula: C23H33FIN5O
• Molecular Weight: 541.45 g/mol
• Exact Mass: 541.17
• IUPAC Name: 2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CC(C)OC(C)C2)nc1)NCc1ccc(F)c(C)c1.I
• InChI: InChI=1S/C23H32FN5O.HI/c1-5-25-23(27-11-19-6-8-21(24)16(2)10-19)28-13-20-7-9-22(26-12-20)29-14-17(3)30-18(4)15-29;/h6-10,12,17-18H,5,11,13-15H2,1-4H3,(H2,25,27,28);1H
• InChIKey: OZEWZVPYQCQHNG-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 61.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.45
LogP ≤ 5	4.02
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-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide (CID 111853661) is 2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CC(C)OC(C)C2)nc1)NCc1ccc(F)c(C)c1.I.

What is the InChIKey of 2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide?

The InChIKey is OZEWZVPYQCQHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN5O.HI/c1-5-25-23(27-11-19-6-8-21(24)16(2)10-19)28-13-20-7-9-22(26-12-20)29-14-17(3)30-18(4)15-29;/h6-10,12,17-18H,5,11,13-15H2,1-4H3,(H2,25,27,28);1H.

What are the key properties of 2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide?

2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 541.45 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111853661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).