2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide

C20H21F2N3O6 — CID 55871035

IUPAC2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
SMILESCOc1cc(CNC(=O)CO/N=C/C(=O)Nc2ccc(F)cc2F)cc(OC)c1OC
InChIInChI=1S/C20H21F2N3O6/c1-28-16-6-12(7-17(29-2)20(16)30-3)9-23-19(27)11-31-24-10-18(26)25-15-5-4-13(21)8-14(15)22/h4-8,10H,9,11H2,1-3H3,(H,23,27)(H,25,26)/b24-10+
InChIKeyNQJUOSKECIMYQB-YSURURNPSA-N
MW437.40 g/mol
LogP2.25
Rot. Bonds10

About 2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide

2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide (PubChem CID 55871035) has the molecular formula C20H21F2N3O6 and a molecular weight of 437.40 g/mol. Its IUPAC name is 2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
PubChem CID55871035
Molecular FormulaC20H21F2N3O6
Molecular Weight437.40 g/mol
Exact Mass437.14
IUPAC Name2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
SMILESCOc1cc(CNC(=O)CO/N=C/C(=O)Nc2ccc(F)cc2F)cc(OC)c1OC
InChIInChI=1S/C20H21F2N3O6/c1-28-16-6-12(7-17(29-2)20(16)30-3)9-23-19(27)11-31-24-10-18(26)25-15-5-4-13(21)8-14(15)22/h4-8,10H,9,11H2,1-3H3,(H,23,27)(H,25,26)/b24-10+
InChIKeyNQJUOSKECIMYQB-YSURURNPSA-N
XLogP2.25
TPSA107.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

1-(2,4-difluorophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea
CID 51579250
2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 55870520
2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-(4-methylphenyl)acetamide
CID 60528918
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 2433645
2-(4-fluorophenoxy)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 9012523
2-[(Z)-[2-(5-chloro-2-methoxyanilino)-2-oxoethylidene]amino]oxy-N-(4-fluorophenyl)acetamide
CID 7666973
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2534364
1-(2,4-difluorophenyl)-3-(3,4,5-trimethoxyphenyl)urea
CID 46859657
4-(4-fluorophenyl)-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide
CID 9483235
N-(2,4-difluorophenyl)-4-(3,4-dimethoxyphenyl)butanamide
CID 110426742
N-(2,5-difluorophenyl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 2711396
(2E)-2-[(5-bromothiophen-3-yl)methoxyimino]-N-(2,4-difluorophenyl)acetamide
CID 75404376

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide (CID 55871035) is 2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide is COc1cc(CNC(=O)CO/N=C/C(=O)Nc2ccc(F)cc2F)cc(OC)c1OC.
What is the InChIKey of 2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
The InChIKey is NQJUOSKECIMYQB-YSURURNPSA-N. The full InChI is InChI=1S/C20H21F2N3O6/c1-28-16-6-12(7-17(29-2)20(16)30-3)9-23-19(27)11-31-24-10-18(26)25-15-5-4-13(21)8-14(15)22/h4-8,10H,9,11H2,1-3H3,(H,23,27)(H,25,26)/b24-10+.
What are the key properties of 2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide has a molecular weight of 437.40 g/mol, XLogP of 2.25, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 55871035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).