methyl 2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]-2-methyl-3-phenoxypropanoate

C21H25ClN2O4 — CID 56542013

IUPACmethyl 2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]-2-methyl-3-phenoxypropanoate
SMILESCOC(=O)C(C)(COc1ccccc1)NCC(=O)Nc1c(C)cc(C)cc1Cl
InChIInChI=1S/C21H25ClN2O4/c1-14-10-15(2)19(17(22)11-14)24-18(25)12-23-21(3,20(26)27-4)13-28-16-8-6-5-7-9-16/h5-11,23H,12-13H2,1-4H3,(H,24,25)
InChIKeyMZPISNYXIKVTBM-UHFFFAOYSA-N
MW404.89 g/mol
LogP3.50
Rot. Bonds8

About methyl 2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]-2-methyl-3-phenoxypropanoate

methyl 2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]-2-methyl-3-phenoxypropanoate (PubChem CID 56542013) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is methyl 2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]-2-methyl-3-phenoxypropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]-2-methyl-3-phenoxypropanoate
PubChem CID56542013
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Namemethyl 2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]-2-methyl-3-phenoxypropanoate
SMILESCOC(=O)C(C)(COc1ccccc1)NCC(=O)Nc1c(C)cc(C)cc1Cl
InChIInChI=1S/C21H25ClN2O4/c1-14-10-15(2)19(17(22)11-14)24-18(25)12-23-21(3,20(26)27-4)13-28-16-8-6-5-7-9-16/h5-11,23H,12-13H2,1-4H3,(H,24,25)
InChIKeyMZPISNYXIKVTBM-UHFFFAOYSA-N
XLogP3.50
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]-2-methyl-3-phenoxypropanoate with MolForge

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Related Compounds

methyl 2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]amino]-2-methyl-3-phenoxypropanoate
CID 56542171
N-(2-chloro-4,6-dimethylphenyl)-2-[(2-phenoxyacetyl)amino]acetamide
CID 112998277
methyl 2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]amino]-2-methyl-3-phenoxypropanoate
CID 56542104
N-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-3-phenoxypropanamide
CID 112998279
1-(2-chloro-4,6-dimethylphenyl)-3-(phenoxymethyl)urea
CID 108889015
ethyl 2-[[2-[(1-methoxy-2-methyl-1-oxo-3-phenoxypropan-2-yl)amino]acetyl]amino]thiophene-3-carboxylate
CID 56542389
N-(2-chloro-4,6-dimethylphenyl)-2-(3-methylphenoxy)acetamide
CID 19174206
1-(2-chloro-4,6-dimethylphenyl)-3-(3-phenoxypropyl)urea
CID 108883243
methyl (2R)-2-[(2-chlorobenzoyl)amino]-2-methyl-3-phenoxypropanoate
CID 95332256
N-(2-chloro-4,6-dimethylphenyl)-2-(2,6-difluoroanilino)acetamide
CID 109008818
N-(2-chloro-4,6-dimethylphenyl)-2-(methylamino)acetamide
CID 83537406
N-(2-chloro-4,6-dimethylphenyl)-2-(4-iodophenoxy)acetamide
CID 24607292

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]-2-methyl-3-phenoxypropanoate?
The IUPAC name of methyl 2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]-2-methyl-3-phenoxypropanoate (CID 56542013) is methyl 2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]-2-methyl-3-phenoxypropanoate.
What is the SMILES notation for methyl 2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]-2-methyl-3-phenoxypropanoate?
The canonical SMILES for methyl 2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]-2-methyl-3-phenoxypropanoate is COC(=O)C(C)(COc1ccccc1)NCC(=O)Nc1c(C)cc(C)cc1Cl.
What is the InChIKey of methyl 2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]-2-methyl-3-phenoxypropanoate?
The InChIKey is MZPISNYXIKVTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O4/c1-14-10-15(2)19(17(22)11-14)24-18(25)12-23-21(3,20(26)27-4)13-28-16-8-6-5-7-9-16/h5-11,23H,12-13H2,1-4H3,(H,24,25).
What are the key properties of methyl 2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]-2-methyl-3-phenoxypropanoate?
methyl 2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]-2-methyl-3-phenoxypropanoate has a molecular weight of 404.89 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]-2-methyl-3-phenoxypropanoate is sourced from PubChem (CID 56542013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).