(E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine

C28H35F3N2O — CID 140961415

IUPAC(E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine
SMILESCCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CCC1
InChIInChI=1S/C28H35F3N2O/c1-3-22-17-24(11-12-25(22)18-33-14-7-15-33)20(2)32-34-19-21-10-13-26(23-8-5-4-6-9-23)27(16-21)28(29,30)31/h10-13,16-17,23H,3-9,14-15,18-19H2,1-2H3/b32-20+
InChIKeyUJXFWRARCPDBIX-UZWMFBFFSA-N
MW472.60 g/mol
LogP7.46
Rot. Bonds8

About (E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine

(E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine (PubChem CID 140961415) has the molecular formula C28H35F3N2O and a molecular weight of 472.60 g/mol. Its IUPAC name is (E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine.

Molecular Properties

Compound Name(E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine
PubChem CID140961415
Molecular FormulaC28H35F3N2O
Molecular Weight472.60 g/mol
Exact Mass472.27
IUPAC Name(E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine
SMILESCCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CCC1
InChIInChI=1S/C28H35F3N2O/c1-3-22-17-24(11-12-25(22)18-33-14-7-15-33)20(2)32-34-19-21-10-13-26(23-8-5-4-6-9-23)27(16-21)28(29,30)31/h10-13,16-17,23H,3-9,14-15,18-19H2,1-2H3/b32-20+
InChIKeyUJXFWRARCPDBIX-UZWMFBFFSA-N
XLogP7.46
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.60
LogP ≤ 57.46
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'}

Analyze (E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine with MolForge

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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)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine?
The IUPAC name of (E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine (CID 140961415) is (E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine.
What is the SMILES notation for (E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine?
The canonical SMILES for (E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine is CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CCC1.
What is the InChIKey of (E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine?
The InChIKey is UJXFWRARCPDBIX-UZWMFBFFSA-N. The full InChI is InChI=1S/C28H35F3N2O/c1-3-22-17-24(11-12-25(22)18-33-14-7-15-33)20(2)32-34-19-21-10-13-26(23-8-5-4-6-9-23)27(16-21)28(29,30)31/h10-13,16-17,23H,3-9,14-15,18-19H2,1-2H3/b32-20+.
What are the key properties of (E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine?
(E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine has a molecular weight of 472.60 g/mol, XLogP of 7.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine is sourced from PubChem (CID 140961415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).