N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

C24H27FIN5O2 — CID 111185891

About N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111185891) has the molecular formula C24H27FIN5O2 and a molecular weight of 563.42 g/mol. Its IUPAC name is N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111185891
• Molecular Formula: C24H27FIN5O2
• Molecular Weight: 563.42 g/mol
• Exact Mass: 563.12
• IUPAC Name: N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCc1ccnc(Oc2ccc(F)cc2)c1)N1CCN(c2ccccc2O)CC1.I
• InChI: InChI=1S/C24H26FN5O2.HI/c1-26-24(30-14-12-29(13-15-30)21-4-2-3-5-22(21)31)28-17-18-10-11-27-23(16-18)32-20-8-6-19(25)7-9-20;/h2-11,16,31H,12-15,17H2,1H3,(H,26,28);1H
• InChIKey: MKHYFKGJVYBVNN-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 73.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.42
LogP ≤ 5	4.23
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'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111185891) is N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccnc(Oc2ccc(F)cc2)c1)N1CCN(c2ccccc2O)CC1.I.

What is the InChIKey of N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?

The InChIKey is MKHYFKGJVYBVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O2.HI/c1-26-24(30-14-12-29(13-15-30)21-4-2-3-5-22(21)31)28-17-18-10-11-27-23(16-18)32-20-8-6-19(25)7-9-20;/h2-11,16,31H,12-15,17H2,1H3,(H,26,28);1H.

What are the key properties of N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?

N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 563.42 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111185891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).