2-[1-(2-methylphenyl)ethenylimino]-2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethanamine

C24H28F3N3 — CID 89191326

IUPAC2-[1-(2-methylphenyl)ethenylimino]-2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethanamine
SMILESC=C(/N=C(\CN)c1ccc(N2CCCCC2C)c(C(F)(F)F)c1)c1ccccc1C
InChIInChI=1S/C24H28F3N3/c1-16-8-4-5-10-20(16)18(3)29-22(15-28)19-11-12-23(21(14-19)24(25,26)27)30-13-7-6-9-17(30)2/h4-5,8,10-12,14,17H,3,6-7,9,13,15,28H2,1-2H3/b29-22+
InChIKeyOPSLCGAHBGXDGM-QUPMIFSKSA-N
MW415.50 g/mol
LogP5.81
Rot. Bonds5

About 2-[1-(2-methylphenyl)ethenylimino]-2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethanamine

2-[1-(2-methylphenyl)ethenylimino]-2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethanamine (PubChem CID 89191326) has the molecular formula C24H28F3N3 and a molecular weight of 415.50 g/mol. Its IUPAC name is 2-[1-(2-methylphenyl)ethenylimino]-2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound Name2-[1-(2-methylphenyl)ethenylimino]-2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethanamine
PubChem CID89191326
Molecular FormulaC24H28F3N3
Molecular Weight415.50 g/mol
Exact Mass415.22
IUPAC Name2-[1-(2-methylphenyl)ethenylimino]-2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethanamine
SMILESC=C(/N=C(\CN)c1ccc(N2CCCCC2C)c(C(F)(F)F)c1)c1ccccc1C
InChIInChI=1S/C24H28F3N3/c1-16-8-4-5-10-20(16)18(3)29-22(15-28)19-11-12-23(21(14-19)24(25,26)27)30-13-7-6-9-17(30)2/h4-5,8,10-12,14,17H,3,6-7,9,13,15,28H2,1-2H3/b29-22+
InChIKeyOPSLCGAHBGXDGM-QUPMIFSKSA-N
XLogP5.81
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.50
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[4-[Bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium
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N-(4-phenylphenyl)-1-[3-(1-piperidyl)propyl]-6-(trifluoromethyl)quinolin-4-imine
CID 72703699
1,3,3-trimethyl-2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]indol-1-ium iodide
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RO-5-4933 free base
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1,3,3-trimethyl-2-[(E)-2-(4-piperazin-1-ylphenyl)ethenyl]indol-1-ium iodide
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Methylium, bis[4-(dimethylamino)phenyl][4-(ethylamino)-3-methylphenyl]-, chloride (1:1)
CID 21125259
Methylium, [4-(dimethylamino)phenyl]bis[4-(ethylamino)-3-methylphenyl]-, chloride (1:1)
CID 56841050
4-[2-[2-Piperazin-1-yl-6-(trifluoromethyl)phenyl]ethyl]aniline
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1-[2-(4-Aminophenyl)ethyl]-4-(3-trifluormethylphenyl) piperazine
CID 129718620

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylphenyl)ethenylimino]-2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of 2-[1-(2-methylphenyl)ethenylimino]-2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethanamine (CID 89191326) is 2-[1-(2-methylphenyl)ethenylimino]-2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for 2-[1-(2-methylphenyl)ethenylimino]-2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for 2-[1-(2-methylphenyl)ethenylimino]-2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethanamine is C=C(/N=C(\CN)c1ccc(N2CCCCC2C)c(C(F)(F)F)c1)c1ccccc1C.
What is the InChIKey of 2-[1-(2-methylphenyl)ethenylimino]-2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is OPSLCGAHBGXDGM-QUPMIFSKSA-N. The full InChI is InChI=1S/C24H28F3N3/c1-16-8-4-5-10-20(16)18(3)29-22(15-28)19-11-12-23(21(14-19)24(25,26)27)30-13-7-6-9-17(30)2/h4-5,8,10-12,14,17H,3,6-7,9,13,15,28H2,1-2H3/b29-22+.
What are the key properties of 2-[1-(2-methylphenyl)ethenylimino]-2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethanamine?
2-[1-(2-methylphenyl)ethenylimino]-2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 415.50 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylphenyl)ethenylimino]-2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 89191326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).