1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide

C23H32FIN4O — CID 111171648

About 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide

1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111171648) has the molecular formula C23H32FIN4O and a molecular weight of 526.44 g/mol. Its IUPAC name is 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
• PubChem CID: 111171648
• Molecular Formula: C23H32FIN4O
• Molecular Weight: 526.44 g/mol
• Exact Mass: 526.16
• IUPAC Name: 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(N2CCOCC2)c(F)c1)NC(C)CCc1ccccc1.I
• InChI: InChI=1S/C23H31FN4O.HI/c1-18(8-9-19-6-4-3-5-7-19)27-23(25-2)26-17-20-10-11-22(21(24)16-20)28-12-14-29-15-13-28;/h3-7,10-11,16,18H,8-9,12-15,17H2,1-2H3,(H2,25,26,27);1H
• InChIKey: RURRGKDHWVLZAA-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 48.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.44
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?

The IUPAC name of 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (CID 111171648) is 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is C/N=C(/NCc1ccc(N2CCOCC2)c(F)c1)NC(C)CCc1ccccc1.I.

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

The InChIKey is RURRGKDHWVLZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O.HI/c1-18(8-9-19-6-4-3-5-7-19)27-23(25-2)26-17-20-10-11-22(21(24)16-20)28-12-14-29-15-13-28;/h3-7,10-11,16,18H,8-9,12-15,17H2,1-2H3,(H2,25,26,27);1H.

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

1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 526.44 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111171648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).