ethyl 2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]acetate

C21H23F3N2O3 — CID 86699625

IUPACethyl 2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]acetate
SMILESCCOC(=O)CNc1ccc(C(CC)=NOCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H23F3N2O3/c1-3-19(16-7-11-18(12-8-16)25-13-20(27)28-4-2)26-29-14-15-5-9-17(10-6-15)21(22,23)24/h5-12,25H,3-4,13-14H2,1-2H3
InChIKeyQLNNZSMQFKFHHH-UHFFFAOYSA-N
MW408.42 g/mol
LogP5.01
Rot. Bonds9

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

ethyl 2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]acetate (PubChem CID 86699625) has the molecular formula C21H23F3N2O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is ethyl 2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]acetate
PubChem CID86699625
Molecular FormulaC21H23F3N2O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC Nameethyl 2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]acetate
SMILESCCOC(=O)CNc1ccc(C(CC)=NOCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H23F3N2O3/c1-3-19(16-7-11-18(12-8-16)25-13-20(27)28-4-2)26-29-14-15-5-9-17(10-6-15)21(22,23)24/h5-12,25H,3-4,13-14H2,1-2H3
InChIKeyQLNNZSMQFKFHHH-UHFFFAOYSA-N
XLogP5.01
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.42
LogP ≤ 55.01
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]acetate?
The IUPAC name of ethyl 2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]acetate (CID 86699625) is ethyl 2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]acetate.
What is the SMILES notation for ethyl 2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]acetate?
The canonical SMILES for ethyl 2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]acetate is CCOC(=O)CNc1ccc(C(CC)=NOCc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]acetate?
The InChIKey is QLNNZSMQFKFHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3/c1-3-19(16-7-11-18(12-8-16)25-13-20(27)28-4-2)26-29-14-15-5-9-17(10-6-15)21(22,23)24/h5-12,25H,3-4,13-14H2,1-2H3.
What are the key properties of ethyl 2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]acetate?
ethyl 2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]acetate has a molecular weight of 408.42 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]acetate is sourced from PubChem (CID 86699625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).