2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-[(3,4-dimethoxyphenyl)methyl]propanamide

C20H21F2N3O5 — CID 55870520

IUPAC2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-[(3,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)C(C)O/N=C/C(=O)Nc2ccc(F)cc2F)cc1OC
InChIInChI=1S/C20H21F2N3O5/c1-12(20(27)23-10-13-4-7-17(28-2)18(8-13)29-3)30-24-11-19(26)25-16-6-5-14(21)9-15(16)22/h4-9,11-12H,10H2,1-3H3,(H,23,27)(H,25,26)/b24-11+
InChIKeyPKYZUKXOOWLPSV-BHGWPJFGSA-N
MW421.40 g/mol
LogP2.63
Rot. Bonds9

About 2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-[(3,4-dimethoxyphenyl)methyl]propanamide

2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-[(3,4-dimethoxyphenyl)methyl]propanamide (PubChem CID 55870520) has the molecular formula C20H21F2N3O5 and a molecular weight of 421.40 g/mol. Its IUPAC name is 2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-[(3,4-dimethoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-[(3,4-dimethoxyphenyl)methyl]propanamide
PubChem CID55870520
Molecular FormulaC20H21F2N3O5
Molecular Weight421.40 g/mol
Exact Mass421.14
IUPAC Name2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-[(3,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)C(C)O/N=C/C(=O)Nc2ccc(F)cc2F)cc1OC
InChIInChI=1S/C20H21F2N3O5/c1-12(20(27)23-10-13-4-7-17(28-2)18(8-13)29-3)30-24-11-19(26)25-16-6-5-14(21)9-15(16)22/h4-9,11-12H,10H2,1-3H3,(H,23,27)(H,25,26)/b24-11+
InChIKeyPKYZUKXOOWLPSV-BHGWPJFGSA-N
XLogP2.63
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 55871035
2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-[2-(trifluoromethyl)phenyl]propanamide
CID 55870389
1-(2,4-difluorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]thiourea
CID 17297638
1-N'-(2,4-difluorophenyl)-1-N-[(3,4-dimethoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108978471
1-(2,4-difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 883790
2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-(3-iodophenyl)propanamide
CID 55871164
2-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]oxy-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 24511642
N-(2,4-difluorophenyl)-4-(3,4-dimethoxyphenyl)butanamide
CID 110426742
N-[2-(2,4-difluoroanilino)-2-oxoethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 113000840
N-(3-cyanophenyl)-2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxypropanamide
CID 60528886
1-(2,4-difluorophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea
CID 51579250
N'-(2,4-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanediamide
CID 108949762

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The IUPAC name of 2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-[(3,4-dimethoxyphenyl)methyl]propanamide (CID 55870520) is 2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-[(3,4-dimethoxyphenyl)methyl]propanamide.
What is the SMILES notation for 2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The canonical SMILES for 2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-[(3,4-dimethoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)C(C)O/N=C/C(=O)Nc2ccc(F)cc2F)cc1OC.
What is the InChIKey of 2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The InChIKey is PKYZUKXOOWLPSV-BHGWPJFGSA-N. The full InChI is InChI=1S/C20H21F2N3O5/c1-12(20(27)23-10-13-4-7-17(28-2)18(8-13)29-3)30-24-11-19(26)25-16-6-5-14(21)9-15(16)22/h4-9,11-12H,10H2,1-3H3,(H,23,27)(H,25,26)/b24-11+.
What are the key properties of 2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-[(3,4-dimethoxyphenyl)methyl]propanamide has a molecular weight of 421.40 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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-dimethoxyphenyl)methyl]propanamide is sourced from PubChem (CID 55870520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).