(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1-[3-ethyl-4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanimine;ethane

C31H43F3N2O — CID 166119080

IUPAC(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1-[3-ethyl-4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanimine;ethane
SMILESCC.CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C)C1
InChIInChI=1S/C29H37F3N2O.C2H6/c1-4-23-15-25(11-12-26(23)18-34-16-20(2)17-34)21(3)33-35-19-22-10-13-27(24-8-6-5-7-9-24)28(14-22)29(30,31)32;1-2/h10-15,20,24H,4-9,16-19H2,1-3H3;1-2H3/b33-21+;
InChIKeyVEEDJHXTGBRLRR-KOCUTIIDSA-N
MW516.69 g/mol
LogP8.73
Rot. Bonds8

About (E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1-[3-ethyl-4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanimine;ethane

(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1-[3-ethyl-4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanimine;ethane (PubChem CID 166119080) has the molecular formula C31H43F3N2O and a molecular weight of 516.69 g/mol. Its IUPAC name is (E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1-[3-ethyl-4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanimine;ethane.

Molecular Properties

Compound Name(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1-[3-ethyl-4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanimine;ethane
PubChem CID166119080
Molecular FormulaC31H43F3N2O
Molecular Weight516.69 g/mol
Exact Mass516.33
IUPAC Name(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1-[3-ethyl-4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanimine;ethane
SMILESCC.CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C)C1
InChIInChI=1S/C29H37F3N2O.C2H6/c1-4-23-15-25(11-12-26(23)18-34-16-20(2)17-34)21(3)33-35-19-22-10-13-27(24-8-6-5-7-9-24)28(14-22)29(30,31)32;1-2/h10-15,20,24H,4-9,16-19H2,1-3H3;1-2H3/b33-21+;
InChIKeyVEEDJHXTGBRLRR-KOCUTIIDSA-N
XLogP8.73
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.69
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 44599207
1-{4-[1-(4-Cyclohexyl-3-trifluoromethyl-benzyloxyimino)-ethyl]-2-ethyl-benzyl}-azetidine-3-carboxylic acid
CID 72959169
1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
CID 57570476
Siponimod, (Z)-
CID 11432307
1-[[(5E)-5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-6H-naphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 11237622
1-[[(8E)-8-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 11272276
1-[[4-[(Z)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 11420272
1-[[4-[[(E)-1-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid
CID 11466466
1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid;hydrochloride
CID 46837092
1-[[4-[[(E)-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 57343909
1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-cyclopropylphenyl]methyl]azetidine-3-carboxylic acid
CID 57570500
3-[6-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
CID 57570506

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1-[3-ethyl-4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanimine;ethane?
The IUPAC name of (E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1-[3-ethyl-4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanimine;ethane (CID 166119080) is (E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1-[3-ethyl-4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanimine;ethane.
What is the SMILES notation for (E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1-[3-ethyl-4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanimine;ethane?
The canonical SMILES for (E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1-[3-ethyl-4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanimine;ethane is CC.CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C)C1.
What is the InChIKey of (E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1-[3-ethyl-4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanimine;ethane?
The InChIKey is VEEDJHXTGBRLRR-KOCUTIIDSA-N. The full InChI is InChI=1S/C29H37F3N2O.C2H6/c1-4-23-15-25(11-12-26(23)18-34-16-20(2)17-34)21(3)33-35-19-22-10-13-27(24-8-6-5-7-9-24)28(14-22)29(30,31)32;1-2/h10-15,20,24H,4-9,16-19H2,1-3H3;1-2H3/b33-21+;.
What are the key properties of (E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1-[3-ethyl-4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanimine;ethane?
(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1-[3-ethyl-4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanimine;ethane has a molecular weight of 516.69 g/mol, XLogP of 8.73, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1-[3-ethyl-4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanimine;ethane is sourced from PubChem (CID 166119080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).