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

C25H30F3N3 — CID 89191328

IUPAC2-[1-(2-ethylphenyl)ethenylimino]-2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethanamine
SMILESC=C(/N=C(\CN)c1ccc(N2CCCCC2C)c(C(F)(F)F)c1)c1ccccc1CC
InChIInChI=1S/C25H30F3N3/c1-4-19-10-5-6-11-21(19)18(3)30-23(16-29)20-12-13-24(22(15-20)25(26,27)28)31-14-8-7-9-17(31)2/h5-6,10-13,15,17H,3-4,7-9,14,16,29H2,1-2H3/b30-23+
InChIKeyZLXYYIBPPKLUBX-JJKYIXSRSA-N
MW429.53 g/mol
LogP6.07
Rot. Bonds6

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

2-[1-(2-ethylphenyl)ethenylimino]-2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethanamine (PubChem CID 89191328) has the molecular formula C25H30F3N3 and a molecular weight of 429.53 g/mol. Its IUPAC name is 2-[1-(2-ethylphenyl)ethenylimino]-2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound Name2-[1-(2-ethylphenyl)ethenylimino]-2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethanamine
PubChem CID89191328
Molecular FormulaC25H30F3N3
Molecular Weight429.53 g/mol
Exact Mass429.24
IUPAC Name2-[1-(2-ethylphenyl)ethenylimino]-2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethanamine
SMILESC=C(/N=C(\CN)c1ccc(N2CCCCC2C)c(C(F)(F)F)c1)c1ccccc1CC
InChIInChI=1S/C25H30F3N3/c1-4-19-10-5-6-11-21(19)18(3)30-23(16-29)20-12-13-24(22(15-20)25(26,27)28)31-14-8-7-9-17(31)2/h5-6,10-13,15,17H,3-4,7-9,14,16,29H2,1-2H3/b30-23+
InChIKeyZLXYYIBPPKLUBX-JJKYIXSRSA-N
XLogP6.07
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.53
LogP ≤ 56.07
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-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid
CID 87122189
4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-phenylbenzoic acid
CID 87394973
(E)-1-(5-fluoro-2-methoxyphenyl)-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethenoxy]ethanimine
CID 143784340
[2-[(2S)-2-methylpiperidin-1-yl]phenyl]methanamine
CID 26871970
4-(2-chlorophenyl)-3-(methoxymethyl)benzoic acid;4-(2-fluorophenyl)-3-(methoxymethyl)benzoic acid;3-(methoxymethyl)-4-(2-methylpyrrolidin-1-yl)benzoic acid;3-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]benzoic acid;4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid
CID 173011452
1-[2-(2-methylazepan-1-yl)phenyl]propan-1-one
CID 112677458
[2-(2-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methanamine;dihydrochloride
CID 169489145
2-amino-3-(2-methylazepan-1-yl)benzamide
CID 113333036
[3-fluoro-4-[(2S)-2-methylpiperidin-1-yl]phenyl]-phenylmethanone
CID 702752
N-[2-(2-methylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 23149642
N-[3-amino-4-[(2R)-2-methylpiperidin-1-yl]phenyl]-2-iodobenzamide
CID 100803316
N-[3-amino-4-(2-methylpiperidin-1-yl)phenyl]-4-ethylbenzamide
CID 91676351

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethylphenyl)ethenylimino]-2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of 2-[1-(2-ethylphenyl)ethenylimino]-2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethanamine (CID 89191328) is 2-[1-(2-ethylphenyl)ethenylimino]-2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for 2-[1-(2-ethylphenyl)ethenylimino]-2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for 2-[1-(2-ethylphenyl)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)c1ccccc1CC.
What is the InChIKey of 2-[1-(2-ethylphenyl)ethenylimino]-2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is ZLXYYIBPPKLUBX-JJKYIXSRSA-N. The full InChI is InChI=1S/C25H30F3N3/c1-4-19-10-5-6-11-21(19)18(3)30-23(16-29)20-12-13-24(22(15-20)25(26,27)28)31-14-8-7-9-17(31)2/h5-6,10-13,15,17H,3-4,7-9,14,16,29H2,1-2H3/b30-23+.
What are the key properties of 2-[1-(2-ethylphenyl)ethenylimino]-2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethanamine?
2-[1-(2-ethylphenyl)ethenylimino]-2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 429.53 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethylphenyl)ethenylimino]-2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 89191328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).