2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]acetic acid

C19H19F3N2O3 — CID 88921486

IUPAC2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]acetic acid
SMILESCC/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(NCC(=O)O)cc1
InChIInChI=1S/C19H19F3N2O3/c1-2-17(14-5-9-16(10-6-14)23-11-18(25)26)24-27-12-13-3-7-15(8-4-13)19(20,21)22/h3-10,23H,2,11-12H2,1H3,(H,25,26)/b24-17+
InChIKeyVKCPUMVOQVFUBY-JJIBRWJFSA-N
MW380.37 g/mol
LogP4.53
Rot. Bonds8

About 2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]acetic acid

2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]acetic acid (PubChem CID 88921486) has the molecular formula C19H19F3N2O3 and a molecular weight of 380.37 g/mol. Its IUPAC name is 2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]acetic acid
PubChem CID88921486
Molecular FormulaC19H19F3N2O3
Molecular Weight380.37 g/mol
Exact Mass380.13
IUPAC Name2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]acetic acid
SMILESCC/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(NCC(=O)O)cc1
InChIInChI=1S/C19H19F3N2O3/c1-2-17(14-5-9-16(10-6-14)23-11-18(25)26)24-27-12-13-3-7-15(8-4-13)19(20,21)22/h3-10,23H,2,11-12H2,1H3,(H,25,26)/b24-17+
InChIKeyVKCPUMVOQVFUBY-JJIBRWJFSA-N
XLogP4.53
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]acetic acid?
The IUPAC name of 2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]acetic acid (CID 88921486) is 2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]acetic acid.
What is the SMILES notation for 2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]acetic acid?
The canonical SMILES for 2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]acetic acid is CC/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(NCC(=O)O)cc1.
What is the InChIKey of 2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]acetic acid?
The InChIKey is VKCPUMVOQVFUBY-JJIBRWJFSA-N. The full InChI is InChI=1S/C19H19F3N2O3/c1-2-17(14-5-9-16(10-6-14)23-11-18(25)26)24-27-12-13-3-7-15(8-4-13)19(20,21)22/h3-10,23H,2,11-12H2,1H3,(H,25,26)/b24-17+.
What are the key properties of 2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]acetic acid?
2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]acetic acid has a molecular weight of 380.37 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]acetic acid is sourced from PubChem (CID 88921486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).