3-[[2-ethyl-4-[(E)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanal

C28H29F3N2O2 — CID 126659413

IUPAC3-[[2-ethyl-4-[(E)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanal
SMILESCCc1cc(/C(C)=N/OCc2ccc(-c3ccccc3)c(C(F)(F)F)c2)ccc1CNCCC=O
InChIInChI=1S/C28H29F3N2O2/c1-3-22-17-24(11-12-25(22)18-32-14-7-15-34)20(2)33-35-19-21-10-13-26(23-8-5-4-6-9-23)27(16-21)28(29,30)31/h4-6,8-13,15-17,32H,3,7,14,18-19H2,1-2H3/b33-20+
InChIKeySZELOJXOCCIJPT-FMFFXOCNSA-N
MW482.55 g/mol
LogP6.55
Rot. Bonds11

About 3-[[2-ethyl-4-[(E)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanal

3-[[2-ethyl-4-[(E)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanal (PubChem CID 126659413) has the molecular formula C28H29F3N2O2 and a molecular weight of 482.55 g/mol. Its IUPAC name is 3-[[2-ethyl-4-[(E)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanal.

Molecular Properties

Compound Name3-[[2-ethyl-4-[(E)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanal
PubChem CID126659413
Molecular FormulaC28H29F3N2O2
Molecular Weight482.55 g/mol
Exact Mass482.22
IUPAC Name3-[[2-ethyl-4-[(E)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanal
SMILESCCc1cc(/C(C)=N/OCc2ccc(-c3ccccc3)c(C(F)(F)F)c2)ccc1CNCCC=O
InChIInChI=1S/C28H29F3N2O2/c1-3-22-17-24(11-12-25(22)18-32-14-7-15-34)20(2)33-35-19-21-10-13-26(23-8-5-4-6-9-23)27(16-21)28(29,30)31/h4-6,8-13,15-17,32H,3,7,14,18-19H2,1-2H3/b33-20+
InChIKeySZELOJXOCCIJPT-FMFFXOCNSA-N
XLogP6.55
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.55
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-ethyl-4-[(E)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanal?
The IUPAC name of 3-[[2-ethyl-4-[(E)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanal (CID 126659413) is 3-[[2-ethyl-4-[(E)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanal.
What is the SMILES notation for 3-[[2-ethyl-4-[(E)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanal?
The canonical SMILES for 3-[[2-ethyl-4-[(E)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanal is CCc1cc(/C(C)=N/OCc2ccc(-c3ccccc3)c(C(F)(F)F)c2)ccc1CNCCC=O.
What is the InChIKey of 3-[[2-ethyl-4-[(E)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanal?
The InChIKey is SZELOJXOCCIJPT-FMFFXOCNSA-N. The full InChI is InChI=1S/C28H29F3N2O2/c1-3-22-17-24(11-12-25(22)18-32-14-7-15-34)20(2)33-35-19-21-10-13-26(23-8-5-4-6-9-23)27(16-21)28(29,30)31/h4-6,8-13,15-17,32H,3,7,14,18-19H2,1-2H3/b33-20+.
What are the key properties of 3-[[2-ethyl-4-[(E)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanal?
3-[[2-ethyl-4-[(E)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanal has a molecular weight of 482.55 g/mol, XLogP of 6.55, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-ethyl-4-[(E)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanal is sourced from PubChem (CID 126659413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).