3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-2-methoxyethoxyiminomethyl]benzamide

C20H22F3N3O5 — CID 143019288

IUPAC3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-2-methoxyethoxyiminomethyl]benzamide
SMILESCOCCO/N=C/c1cc(C(=O)NOCCO)c(Nc2ccc(C)cc2F)c(F)c1F
InChIInChI=1S/C20H22F3N3O5/c1-12-3-4-16(15(21)9-12)25-19-14(20(28)26-31-6-5-27)10-13(17(22)18(19)23)11-24-30-8-7-29-2/h3-4,9-11,25,27H,5-8H2,1-2H3,(H,26,28)/b24-11+
InChIKeyFJHDOFHGXWMCIA-BHGWPJFGSA-N
MW441.41 g/mol
LogP2.81
Rot. Bonds11

About 3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-2-methoxyethoxyiminomethyl]benzamide

3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-2-methoxyethoxyiminomethyl]benzamide (PubChem CID 143019288) has the molecular formula C20H22F3N3O5 and a molecular weight of 441.41 g/mol. Its IUPAC name is 3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-2-methoxyethoxyiminomethyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-2-methoxyethoxyiminomethyl]benzamide
PubChem CID143019288
Molecular FormulaC20H22F3N3O5
Molecular Weight441.41 g/mol
Exact Mass441.15
IUPAC Name3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-2-methoxyethoxyiminomethyl]benzamide
SMILESCOCCO/N=C/c1cc(C(=O)NOCCO)c(Nc2ccc(C)cc2F)c(F)c1F
InChIInChI=1S/C20H22F3N3O5/c1-12-3-4-16(15(21)9-12)25-19-14(20(28)26-31-6-5-27)10-13(17(22)18(19)23)11-24-30-8-7-29-2/h3-4,9-11,25,27H,5-8H2,1-2H3,(H,26,28)/b24-11+
InChIKeyFJHDOFHGXWMCIA-BHGWPJFGSA-N
XLogP2.81
TPSA101.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(Z)-2-hydroxyethoxyiminomethyl]benzamide
CID 143019291
N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[(E)-2-hydroxyethoxyiminomethyl]benzamide
CID 143019240
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-(2-hydroxy-2-methylpropoxy)iminomethyl]benzamide
CID 143019238
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-pyridin-4-ylmethoxyiminomethyl]benzamide
CID 143019243
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-[3-oxo-3-(propylamino)propoxy]iminomethyl]benzamide;ethane
CID 143173110
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(3-hydroxypropoxyiminomethyl)benzamide
CID 85426389
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(3-methoxy-3-methylbutoxy)iminomethyl]benzamide
CID 72804192
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-[2-(2-hydroxyethoxy)ethoxy]-5-(2-hydroxyethoxyiminomethyl)benzamide
CID 72822890
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-2-methoxyiminoethoxyiminomethyl]benzamide
CID 172962885
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-2-methylsulfanylethoxyiminomethyl]benzamide
CID 11433043
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-[4-(methylamino)-4-oxobutoxy]iminomethyl]benzamide
CID 23132369
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-2-(2-methylpropanoylamino)ethoxyiminomethyl]benzamide
CID 59348024

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-2-methoxyethoxyiminomethyl]benzamide?
The IUPAC name of 3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-2-methoxyethoxyiminomethyl]benzamide (CID 143019288) is 3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-2-methoxyethoxyiminomethyl]benzamide.
What is the SMILES notation for 3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-2-methoxyethoxyiminomethyl]benzamide?
The canonical SMILES for 3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-2-methoxyethoxyiminomethyl]benzamide is COCCO/N=C/c1cc(C(=O)NOCCO)c(Nc2ccc(C)cc2F)c(F)c1F.
What is the InChIKey of 3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-2-methoxyethoxyiminomethyl]benzamide?
The InChIKey is FJHDOFHGXWMCIA-BHGWPJFGSA-N. The full InChI is InChI=1S/C20H22F3N3O5/c1-12-3-4-16(15(21)9-12)25-19-14(20(28)26-31-6-5-27)10-13(17(22)18(19)23)11-24-30-8-7-29-2/h3-4,9-11,25,27H,5-8H2,1-2H3,(H,26,28)/b24-11+.
What are the key properties of 3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-2-methoxyethoxyiminomethyl]benzamide?
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-2-methoxyethoxyiminomethyl]benzamide has a molecular weight of 441.41 g/mol, XLogP of 2.81, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-2-methoxyethoxyiminomethyl]benzamide is sourced from PubChem (CID 143019288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).