4-(2-hydroxyphenyl)-N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboximidamide;hydroiodide

C21H26F3IN4O — CID 111185957

About 4-(2-hydroxyphenyl)-N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboximidamide;hydroiodide

4-(2-hydroxyphenyl)-N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111185957) has the molecular formula C21H26F3IN4O and a molecular weight of 534.36 g/mol. Its IUPAC name is 4-(2-hydroxyphenyl)-N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-(2-hydroxyphenyl)-N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111185957
• Molecular Formula: C21H26F3IN4O
• Molecular Weight: 534.36 g/mol
• Exact Mass: 534.11
• IUPAC Name: 4-(2-hydroxyphenyl)-N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCCc1ccc(C(F)(F)F)cc1)N1CCN(c2ccccc2O)CC1.I
• InChI: InChI=1S/C21H25F3N4O.HI/c1-25-20(26-11-10-16-6-8-17(9-7-16)21(22,23)24)28-14-12-27(13-15-28)18-4-2-3-5-19(18)29;/h2-9,29H,10-15H2,1H3,(H,25,26);1H
• InChIKey: OBHWCAZHSHTKPO-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 51.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.36
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 4-(2-hydroxyphenyl)-N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-(2-hydroxyphenyl)-N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboximidamide;hydroiodide (CID 111185957) is 4-(2-hydroxyphenyl)-N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for 4-(2-hydroxyphenyl)-N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for 4-(2-hydroxyphenyl)-N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCc1ccc(C(F)(F)F)cc1)N1CCN(c2ccccc2O)CC1.I.

What is the InChIKey of 4-(2-hydroxyphenyl)-N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is OBHWCAZHSHTKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O.HI/c1-25-20(26-11-10-16-6-8-17(9-7-16)21(22,23)24)28-14-12-27(13-15-28)18-4-2-3-5-19(18)29;/h2-9,29H,10-15H2,1H3,(H,25,26);1H.

What are the key properties of 4-(2-hydroxyphenyl)-N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboximidamide;hydroiodide?

4-(2-hydroxyphenyl)-N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 534.36 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-hydroxyphenyl)-N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111185957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).