1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide

C21H27FIN5O3 — CID 111312315

About 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide

1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111312315) has the molecular formula C21H27FIN5O3 and a molecular weight of 543.38 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111312315
• Molecular Formula: C21H27FIN5O3
• Molecular Weight: 543.38 g/mol
• Exact Mass: 543.11
• IUPAC Name: 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccccc1[N+](=O)[O-])NCC(c1ccc(F)cc1)N1CCOCC1.I
• InChI: InChI=1S/C21H26FN5O3.HI/c1-23-21(24-14-17-4-2-3-5-19(17)27(28)29)25-15-20(26-10-12-30-13-11-26)16-6-8-18(22)9-7-16;/h2-9,20H,10-15H2,1H3,(H2,23,24,25);1H
• InChIKey: OQNARMCAEJLMNY-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 92.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.38
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide (CID 111312315) is 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccccc1[N+](=O)[O-])NCC(c1ccc(F)cc1)N1CCOCC1.I.

What is the InChIKey of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide?

The InChIKey is OQNARMCAEJLMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O3.HI/c1-23-21(24-14-17-4-2-3-5-19(17)27(28)29)25-15-20(26-10-12-30-13-11-26)16-6-8-18(22)9-7-16;/h2-9,20H,10-15H2,1H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide?

1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 543.38 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111312315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).