2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide

C25H29F3N2O4 — CID 57414079

IUPAC2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
SMILESCC/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(OCC(=O)NCC2CCOCC2)cc1
InChIInChI=1S/C25H29F3N2O4/c1-2-23(30-34-16-19-3-7-21(8-4-19)25(26,27)28)20-5-9-22(10-6-20)33-17-24(31)29-15-18-11-13-32-14-12-18/h3-10,18H,2,11-17H2,1H3,(H,29,31)/b30-23+
InChIKeyKPEKJKCHHZFETH-JJKYIXSRSA-N
MW478.51 g/mol
LogP4.96
Rot. Bonds10

About 2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide

2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide (PubChem CID 57414079) has the molecular formula C25H29F3N2O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is 2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
PubChem CID57414079
Molecular FormulaC25H29F3N2O4
Molecular Weight478.51 g/mol
Exact Mass478.21
IUPAC Name2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
SMILESCC/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(OCC(=O)NCC2CCOCC2)cc1
InChIInChI=1S/C25H29F3N2O4/c1-2-23(30-34-16-19-3-7-21(8-4-19)25(26,27)28)20-5-9-22(10-6-20)33-17-24(31)29-15-18-11-13-32-14-12-18/h3-10,18H,2,11-17H2,1H3,(H,29,31)/b30-23+
InChIKeyKPEKJKCHHZFETH-JJKYIXSRSA-N
XLogP4.96
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-[5-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]-N-(oxan-4-ylmethyl)propanamide
CID 76528916
2-[[5-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]amino]-N-(oxan-4-ylmethyl)acetamide
CID 57414600
2-[4-[2-morpholin-4-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
CID 173469232
2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-morpholin-4-ylethanone
CID 90021079
2-[[5-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide
CID 57414736
2-[[5-[C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide
CID 76528867
2-[4-[C-benzyl-N-[(4-chlorophenyl)methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
CID 76528633
2-[2-methyl-4-[2-thiophen-3-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
CID 173469237
2-[[5-(C-ethyl-N-phenylmethoxycarbonimidoyl)-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide
CID 76528552
2-[4-[(Z)-C-ethyl-N-(5-ethylpyrimidin-2-yl)oxycarbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
CID 88921555
2-methyl-2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)propanamide
CID 57415357
3-[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]-N-(oxan-4-ylmethyl)propanamide
CID 57415598

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide?
The IUPAC name of 2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide (CID 57414079) is 2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide?
The canonical SMILES for 2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide is CC/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(OCC(=O)NCC2CCOCC2)cc1.
What is the InChIKey of 2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide?
The InChIKey is KPEKJKCHHZFETH-JJKYIXSRSA-N. The full InChI is InChI=1S/C25H29F3N2O4/c1-2-23(30-34-16-19-3-7-21(8-4-19)25(26,27)28)20-5-9-22(10-6-20)33-17-24(31)29-15-18-11-13-32-14-12-18/h3-10,18H,2,11-17H2,1H3,(H,29,31)/b30-23+.
What are the key properties of 2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide?
2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide has a molecular weight of 478.51 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide is sourced from PubChem (CID 57414079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).