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

C23H33FIN5O — CID 111395386

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

2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide (PubChem CID 111395386) 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-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
• PubChem CID: 111395386
• 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-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CC(C)OC(C)C2)nc1)NCCc1cccc(F)c1.I
• InChI: InChI=1S/C23H32FN5O.HI/c1-4-25-23(26-11-10-19-6-5-7-21(24)12-19)28-14-20-8-9-22(27-13-20)29-15-17(2)30-18(3)16-29;/h5-9,12-13,17-18H,4,10-11,14-16H2,1-3H3,(H2,25,26,28);1H
• InChIKey: SURSYJGHPBCTEK-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 61.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.45
LogP ≤ 5	3.75
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-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide (CID 111395386) is 2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CC(C)OC(C)C2)nc1)NCCc1cccc(F)c1.I.

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

The InChIKey is SURSYJGHPBCTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN5O.HI/c1-4-25-23(26-11-10-19-6-5-7-21(24)12-19)28-14-20-8-9-22(27-13-20)29-15-17(2)30-18(3)16-29;/h5-9,12-13,17-18H,4,10-11,14-16H2,1-3H3,(H2,25,26,28);1H.

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

2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide has a molecular weight of 541.45 g/mol, XLogP of 3.75, 7 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-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111395386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).