N-ethyl-4-(4-fluorophenyl)-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide

C22H31FIN5O2 — CID 111165228

About N-ethyl-4-(4-fluorophenyl)-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-(4-fluorophenyl)-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111165228) has the molecular formula C22H31FIN5O2 and a molecular weight of 543.43 g/mol. Its IUPAC name is N-ethyl-4-(4-fluorophenyl)-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-4-(4-fluorophenyl)-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111165228
• Molecular Formula: C22H31FIN5O2
• Molecular Weight: 543.43 g/mol
• Exact Mass: 543.15
• IUPAC Name: N-ethyl-4-(4-fluorophenyl)-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccnc1OCCOC)N1CCN(c2ccc(F)cc2)CC1.I
• InChI: InChI=1S/C22H30FN5O2.HI/c1-3-24-22(26-17-18-5-4-10-25-21(18)30-16-15-29-2)28-13-11-27(12-14-28)20-8-6-19(23)7-9-20;/h4-10H,3,11-17H2,1-2H3,(H,24,26);1H
• InChIKey: UDTRRZTTXXGZDR-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 62.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.43
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-4-(4-fluorophenyl)-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-4-(4-fluorophenyl)-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide (CID 111165228) is N-ethyl-4-(4-fluorophenyl)-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-4-(4-fluorophenyl)-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-4-(4-fluorophenyl)-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cccnc1OCCOC)N1CCN(c2ccc(F)cc2)CC1.I.

What is the InChIKey of N-ethyl-4-(4-fluorophenyl)-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is UDTRRZTTXXGZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O2.HI/c1-3-24-22(26-17-18-5-4-10-25-21(18)30-16-15-29-2)28-13-11-27(12-14-28)20-8-6-19(23)7-9-20;/h4-10H,3,11-17H2,1-2H3,(H,24,26);1H.

What are the key properties of N-ethyl-4-(4-fluorophenyl)-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide?

N-ethyl-4-(4-fluorophenyl)-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 543.43 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-(4-fluorophenyl)-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111165228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).