2-[(E)-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-[2-(4-chlorophenyl)ethyl]acetamide

C20H21Cl2N3O3 — CID 6905297

IUPAC2-[(E)-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-[2-(4-chlorophenyl)ethyl]acetamide
SMILESCc1cc(C)c(NC(=O)/C=N/OCC(=O)NCCc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C20H21Cl2N3O3/c1-13-9-14(2)20(17(22)10-13)25-18(26)11-24-28-12-19(27)23-8-7-15-3-5-16(21)6-4-15/h3-6,9-11H,7-8,12H2,1-2H3,(H,23,27)(H,25,26)/b24-11+
InChIKeyAADJGLAYXLAMFK-BHGWPJFGSA-N
MW422.31 g/mol
LogP3.91
Rot. Bonds8

About 2-[(E)-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-[2-(4-chlorophenyl)ethyl]acetamide

2-[(E)-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-[2-(4-chlorophenyl)ethyl]acetamide (PubChem CID 6905297) has the molecular formula C20H21Cl2N3O3 and a molecular weight of 422.31 g/mol. Its IUPAC name is 2-[(E)-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-[2-(4-chlorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(E)-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-[2-(4-chlorophenyl)ethyl]acetamide
PubChem CID6905297
Molecular FormulaC20H21Cl2N3O3
Molecular Weight422.31 g/mol
Exact Mass421.10
IUPAC Name2-[(E)-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-[2-(4-chlorophenyl)ethyl]acetamide
SMILESCc1cc(C)c(NC(=O)/C=N/OCC(=O)NCCc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C20H21Cl2N3O3/c1-13-9-14(2)20(17(22)10-13)25-18(26)11-24-28-12-19(27)23-8-7-15-3-5-16(21)6-4-15/h3-6,9-11H,7-8,12H2,1-2H3,(H,23,27)(H,25,26)/b24-11+
InChIKeyAADJGLAYXLAMFK-BHGWPJFGSA-N
XLogP3.91
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 53.91
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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Related Compounds

2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-(4-phenylbutan-2-yl)acetamide
CID 3995977
1-(2-chloro-4,6-dimethylphenyl)-3-[2-(4-methylphenyl)ethyl]urea
CID 108891207
ethyl 2-[[2-[(E)-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 6904990
N-(4-chloro-2-methylphenyl)-2-[(Z)-[2-(2,4-dimethylanilino)-2-oxoethylidene]amino]oxyacetamide
CID 7665896
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 8579062
N-(2-chloro-4,6-dimethylphenyl)-2-[(4-chlorophenyl)methylamino]acetamide
CID 108998149
2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 129449231
N-(2-chloro-4,6-dimethylphenyl)-2-[(E)-thiophen-2-ylmethylideneamino]oxyacetamide
CID 46697978
2-(2-chloro-5-methylphenoxy)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 2677051
2-N-[2-(4-chlorophenyl)ethyl]-1-N-(2,4,6-trimethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109138633
N-[2-(4-chlorophenyl)ethyl]-2-[(Z)-(3-fluorophenyl)methylideneamino]oxyacetamide
CID 7704591
N-[2-(4-chlorophenyl)ethyl]-2-(2,4,5-trimethylphenoxy)acetamide
CID 112978044

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-[2-(4-chlorophenyl)ethyl]acetamide?
The IUPAC name of 2-[(E)-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-[2-(4-chlorophenyl)ethyl]acetamide (CID 6905297) is 2-[(E)-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-[2-(4-chlorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(E)-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-[2-(4-chlorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[(E)-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-[2-(4-chlorophenyl)ethyl]acetamide is Cc1cc(C)c(NC(=O)/C=N/OCC(=O)NCCc2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of 2-[(E)-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-[2-(4-chlorophenyl)ethyl]acetamide?
The InChIKey is AADJGLAYXLAMFK-BHGWPJFGSA-N. The full InChI is InChI=1S/C20H21Cl2N3O3/c1-13-9-14(2)20(17(22)10-13)25-18(26)11-24-28-12-19(27)23-8-7-15-3-5-16(21)6-4-15/h3-6,9-11H,7-8,12H2,1-2H3,(H,23,27)(H,25,26)/b24-11+.
What are the key properties of 2-[(E)-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-[2-(4-chlorophenyl)ethyl]acetamide?
2-[(E)-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-[2-(4-chlorophenyl)ethyl]acetamide has a molecular weight of 422.31 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-[2-(4-chlorophenyl)ethyl]acetamide is sourced from PubChem (CID 6905297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).