3-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C20H32FIN4O2 — CID 109381923

About 3-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

3-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109381923) has the molecular formula C20H32FIN4O2 and a molecular weight of 506.40 g/mol. Its IUPAC name is 3-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 109381923
• Molecular Formula: C20H32FIN4O2
• Molecular Weight: 506.40 g/mol
• Exact Mass: 506.16
• IUPAC Name: 3-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCOCC2)c(F)c1)N(C)CC1CCOC1.I
• InChI: InChI=1S/C20H31FN4O2.HI/c1-3-22-20(24(2)14-17-6-9-27-15-17)23-13-16-4-5-19(18(21)12-16)25-7-10-26-11-8-25;/h4-5,12,17H,3,6-11,13-15H2,1-2H3,(H,22,23);1H
• InChIKey: JVIQWGIAAFSVKF-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 49.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.40
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
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 3-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 3-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109381923) is 3-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 3-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 3-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCOCC2)c(F)c1)N(C)CC1CCOC1.I.

What is the InChIKey of 3-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?

The InChIKey is JVIQWGIAAFSVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN4O2.HI/c1-3-22-20(24(2)14-17-6-9-27-15-17)23-13-16-4-5-19(18(21)12-16)25-7-10-26-11-8-25;/h4-5,12,17H,3,6-11,13-15H2,1-2H3,(H,22,23);1H.

What are the key properties of 3-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?

3-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 506.40 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109381923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).