2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-(4-phenylbutan-2-yl)acetamide

C22H26ClN3O3 — CID 3995977

IUPAC2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-(4-phenylbutan-2-yl)acetamide
SMILESCc1cc(C)c(NC(=O)C=NOCC(=O)NC(C)CCc2ccccc2)c(Cl)c1
InChIInChI=1S/C22H26ClN3O3/c1-15-11-16(2)22(19(23)12-15)26-20(27)13-24-29-14-21(28)25-17(3)9-10-18-7-5-4-6-8-18/h4-8,11-13,17H,9-10,14H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyPMFVDNUZSVSSRZ-UHFFFAOYSA-N
MW415.92 g/mol
LogP4.04
Rot. Bonds9

About 2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-(4-phenylbutan-2-yl)acetamide

2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-(4-phenylbutan-2-yl)acetamide (PubChem CID 3995977) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is 2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-(4-phenylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-(4-phenylbutan-2-yl)acetamide
PubChem CID3995977
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC Name2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-(4-phenylbutan-2-yl)acetamide
SMILESCc1cc(C)c(NC(=O)C=NOCC(=O)NC(C)CCc2ccccc2)c(Cl)c1
InChIInChI=1S/C22H26ClN3O3/c1-15-11-16(2)22(19(23)12-15)26-20(27)13-24-29-14-21(28)25-17(3)9-10-18-7-5-4-6-8-18/h4-8,11-13,17H,9-10,14H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyPMFVDNUZSVSSRZ-UHFFFAOYSA-N
XLogP4.04
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 54.04
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'}

Analyze 2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-(4-phenylbutan-2-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(E)-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 6905297
N-(2-chloro-4,6-dimethylphenyl)-2-(3-phenylpropylamino)acetamide
CID 109005062
N-(2-chloro-4,6-dimethylphenyl)-2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]oxyacetamide
CID 24607111
N-[(2-chloro-4,6-dimethylphenyl)carbamothioyl]-3-phenylpropanamide
CID 19187897
2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxy-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 7919102
N-(2-chloro-4,6-dimethylphenyl)-2-[(E)-thiophen-2-ylmethylideneamino]oxyacetamide
CID 46697978
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate
CID 2091272
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate
CID 2091273
N'-benzyl-N-(2-chloro-4,6-dimethylphenyl)-N'-propan-2-yloxamide
CID 108503582
2-(1,3-benzodioxol-5-ylmethylideneamino)oxy-N-(4-phenylbutan-2-yl)acetamide
CID 4858541
N-(2-chloro-4,6-dimethylphenyl)-2-[(2-phenoxyacetyl)amino]acetamide
CID 112998277
2-(2-bromo-4-chlorophenoxy)-N-(4-phenylbutan-2-yl)acetamide
CID 4217698

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-(4-phenylbutan-2-yl)acetamide?
The IUPAC name of 2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-(4-phenylbutan-2-yl)acetamide (CID 3995977) is 2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-(4-phenylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-(4-phenylbutan-2-yl)acetamide?
The canonical SMILES for 2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-(4-phenylbutan-2-yl)acetamide is Cc1cc(C)c(NC(=O)C=NOCC(=O)NC(C)CCc2ccccc2)c(Cl)c1.
What is the InChIKey of 2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-(4-phenylbutan-2-yl)acetamide?
The InChIKey is PMFVDNUZSVSSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3/c1-15-11-16(2)22(19(23)12-15)26-20(27)13-24-29-14-21(28)25-17(3)9-10-18-7-5-4-6-8-18/h4-8,11-13,17H,9-10,14H2,1-3H3,(H,25,28)(H,26,27).
What are the key properties of 2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-(4-phenylbutan-2-yl)acetamide?
2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-(4-phenylbutan-2-yl)acetamide has a molecular weight of 415.92 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-(4-phenylbutan-2-yl)acetamide is sourced from PubChem (CID 3995977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).