N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide

C23H30FIN4O2 — CID 110961978

About N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 110961978) has the molecular formula C23H30FIN4O2 and a molecular weight of 540.42 g/mol. Its IUPAC name is N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 110961978
• Molecular Formula: C23H30FIN4O2
• Molecular Weight: 540.42 g/mol
• Exact Mass: 540.14
• IUPAC Name: N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCc1cc(F)cc2c1OCOC2)N1CCN(c2ccccc2)CC1.I
• InChI: InChI=1S/C23H29FN4O2.HI/c1-2-25-23(28-12-10-27(11-13-28)21-6-4-3-5-7-21)26-9-8-18-14-20(24)15-19-16-29-17-30-22(18)19;/h3-7,14-15H,2,8-13,16-17H2,1H3,(H,25,26);1H
• InChIKey: KPZTWDUDSOODCC-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 49.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.42
LogP ≤ 5	3.64
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 N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide (CID 110961978) is N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCc1cc(F)cc2c1OCOC2)N1CCN(c2ccccc2)CC1.I.

What is the InChIKey of N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide?

The InChIKey is KPZTWDUDSOODCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2.HI/c1-2-25-23(28-12-10-27(11-13-28)21-6-4-3-5-7-21)26-9-8-18-14-20(24)15-19-16-29-17-30-22(18)19;/h3-7,14-15H,2,8-13,16-17H2,1H3,(H,25,26);1H.

What are the key properties of N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide?

N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 540.42 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110961978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).