methyl 2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-2-methyl-3-phenoxypropanoate

C20H23BrN2O4 — CID 56542072

IUPACmethyl 2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-2-methyl-3-phenoxypropanoate
SMILESCOC(=O)C(C)(COc1ccccc1)NCC(=O)Nc1ccc(C)cc1Br
InChIInChI=1S/C20H23BrN2O4/c1-14-9-10-17(16(21)11-14)23-18(24)12-22-20(2,19(25)26-3)13-27-15-7-5-4-6-8-15/h4-11,22H,12-13H2,1-3H3,(H,23,24)
InChIKeyYIXBDTNWFPAWEO-UHFFFAOYSA-N
MW435.32 g/mol
LogP3.30
Rot. Bonds8

About methyl 2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-2-methyl-3-phenoxypropanoate

methyl 2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-2-methyl-3-phenoxypropanoate (PubChem CID 56542072) has the molecular formula C20H23BrN2O4 and a molecular weight of 435.32 g/mol. Its IUPAC name is methyl 2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-2-methyl-3-phenoxypropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-2-methyl-3-phenoxypropanoate
PubChem CID56542072
Molecular FormulaC20H23BrN2O4
Molecular Weight435.32 g/mol
Exact Mass434.08
IUPAC Namemethyl 2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-2-methyl-3-phenoxypropanoate
SMILESCOC(=O)C(C)(COc1ccccc1)NCC(=O)Nc1ccc(C)cc1Br
InChIInChI=1S/C20H23BrN2O4/c1-14-9-10-17(16(21)11-14)23-18(24)12-22-20(2,19(25)26-3)13-27-15-7-5-4-6-8-15/h4-11,22H,12-13H2,1-3H3,(H,23,24)
InChIKeyYIXBDTNWFPAWEO-UHFFFAOYSA-N
XLogP3.30
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-2-methyl-3-phenoxypropanoate with MolForge

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Related Compounds

methyl 2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]amino]-2-methyl-3-phenoxypropanoate
CID 56542104
methyl 2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]-2-methyl-3-phenoxypropanoate
CID 56542013
ethyl 2-[[2-[(1-methoxy-2-methyl-1-oxo-3-phenoxypropan-2-yl)amino]acetyl]amino]thiophene-3-carboxylate
CID 56542389
phenyl N-(2-bromo-4-methylphenyl)carbamate
CID 3453949
N-(2-bromo-4-methylphenyl)-2-(4-methoxyanilino)acetamide
CID 109009113
methyl 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methyl-3-phenoxypropanoate
CID 56542395
N-(2-bromo-4-methylphenyl)-3-(3-methylphenoxy)propanamide
CID 17395169
N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655
N-(2-bromo-4-methylphenyl)-2-(3,5-dimethoxyphenoxy)acetamide
CID 7713871
N-(2-bromo-4-methylphenyl)-4-(4-methylphenoxy)butanamide
CID 7695554
N-(2-bromo-4-methylphenyl)-2-(2-phenoxyethoxy)benzamide
CID 54784469
2-(2-bromo-4-methylanilino)-N-(2-methylphenyl)acetamide
CID 42070082

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-2-methyl-3-phenoxypropanoate?
The IUPAC name of methyl 2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-2-methyl-3-phenoxypropanoate (CID 56542072) is methyl 2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-2-methyl-3-phenoxypropanoate.
What is the SMILES notation for methyl 2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-2-methyl-3-phenoxypropanoate?
The canonical SMILES for methyl 2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-2-methyl-3-phenoxypropanoate is COC(=O)C(C)(COc1ccccc1)NCC(=O)Nc1ccc(C)cc1Br.
What is the InChIKey of methyl 2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-2-methyl-3-phenoxypropanoate?
The InChIKey is YIXBDTNWFPAWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O4/c1-14-9-10-17(16(21)11-14)23-18(24)12-22-20(2,19(25)26-3)13-27-15-7-5-4-6-8-15/h4-11,22H,12-13H2,1-3H3,(H,23,24).
What are the key properties of methyl 2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-2-methyl-3-phenoxypropanoate?
methyl 2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-2-methyl-3-phenoxypropanoate has a molecular weight of 435.32 g/mol, XLogP of 3.30, 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-bromo-4-methylanilino)-2-oxoethyl]amino]-2-methyl-3-phenoxypropanoate is sourced from PubChem (CID 56542072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).