2-(2,6-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride

C17H25ClF3N3O2 — CID 120813836

IUPAC2-(2,6-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
SMILESCc1cccc(C)c1OCC(=O)NCC(N1CCNCC1)C(F)(F)F.Cl
InChIInChI=1S/C17H24F3N3O2.ClH/c1-12-4-3-5-13(2)16(12)25-11-15(24)22-10-14(17(18,19)20)23-8-6-21-7-9-23;/h3-5,14,21H,6-11H2,1-2H3,(H,22,24);1H
InChIKeyVYYKZTQZCPPKRA-UHFFFAOYSA-N
MW395.85 g/mol
LogP2.06
Rot. Bonds6

About 2-(2,6-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride

2-(2,6-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride (PubChem CID 120813836) has the molecular formula C17H25ClF3N3O2 and a molecular weight of 395.85 g/mol. Its IUPAC name is 2-(2,6-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-(2,6-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
PubChem CID120813836
Molecular FormulaC17H25ClF3N3O2
Molecular Weight395.85 g/mol
Exact Mass395.16
IUPAC Name2-(2,6-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
SMILESCc1cccc(C)c1OCC(=O)NCC(N1CCNCC1)C(F)(F)F.Cl
InChIInChI=1S/C17H24F3N3O2.ClH/c1-12-4-3-5-13(2)16(12)25-11-15(24)22-10-14(17(18,19)20)23-8-6-21-7-9-23;/h3-5,14,21H,6-11H2,1-2H3,(H,22,24);1H
InChIKeyVYYKZTQZCPPKRA-UHFFFAOYSA-N
XLogP2.06
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,6-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120813837
2-(3-methylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120813457
2-(2-ethoxyphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120813841
2-(2-ethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120813460
2-(2,5-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120810955
3-(2-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120813332
2-(4-propoxyphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120812152
2-(4-methoxyphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120811739
2-(4-hydroxyphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120813757
2-(3-chlorophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120811277
2-phenylmethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120811246
2-(5-methyl-2-propan-2-ylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120811307

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
The IUPAC name of 2-(2,6-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride (CID 120813836) is 2-(2,6-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride.
What is the SMILES notation for 2-(2,6-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
The canonical SMILES for 2-(2,6-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride is Cc1cccc(C)c1OCC(=O)NCC(N1CCNCC1)C(F)(F)F.Cl.
What is the InChIKey of 2-(2,6-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
The InChIKey is VYYKZTQZCPPKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O2.ClH/c1-12-4-3-5-13(2)16(12)25-11-15(24)22-10-14(17(18,19)20)23-8-6-21-7-9-23;/h3-5,14,21H,6-11H2,1-2H3,(H,22,24);1H.
What are the key properties of 2-(2,6-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
2-(2,6-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride has a molecular weight of 395.85 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride is sourced from PubChem (CID 120813836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).