1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide

C22H28FIN4O2 — CID 111597591

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (PubChem CID 111597591) has the molecular formula C22H28FIN4O2 and a molecular weight of 526.39 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
• PubChem CID: 111597591
• Molecular Formula: C22H28FIN4O2
• Molecular Weight: 526.39 g/mol
• Exact Mass: 526.12
• IUPAC Name: 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
• SMILES: I.N/C(=N\CC(c1ccc(F)cc1)N1CCOCC1)NC1CCOc2ccccc21
• InChI: InChI=1S/C22H27FN4O2.HI/c23-17-7-5-16(6-8-17)20(27-10-13-28-14-11-27)15-25-22(24)26-19-9-12-29-21-4-2-1-3-18(19)21;/h1-8,19-20H,9-15H2,(H3,24,25,26);1H
• InChIKey: LRDZFIMZXSFZCK-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 72.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.39
LogP ≤ 5	3.25
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 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (CID 111597591) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is I.N/C(=N\CC(c1ccc(F)cc1)N1CCOCC1)NC1CCOc2ccccc21.

What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?

The InChIKey is LRDZFIMZXSFZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2.HI/c23-17-7-5-16(6-8-17)20(27-10-13-28-14-11-27)15-25-22(24)26-19-9-12-29-21-4-2-1-3-18(19)21;/h1-8,19-20H,9-15H2,(H3,24,25,26);1H.

What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?

1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide has a molecular weight of 526.39 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111597591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).