[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate

C21H21BrN2O5 — CID 27236835

IUPAC[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
SMILESCc1cccc(NC(=O)NC(=O)COC(=O)CCC(=O)c2ccc(Br)cc2)c1C
InChIInChI=1S/C21H21BrN2O5/c1-13-4-3-5-17(14(13)2)23-21(28)24-19(26)12-29-20(27)11-10-18(25)15-6-8-16(22)9-7-15/h3-9H,10-12H2,1-2H3,(H2,23,24,26,28)
InChIKeyYTRGQGODOAVOFD-UHFFFAOYSA-N
MW461.31 g/mol
LogP3.92
Rot. Bonds7

About [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate

[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate (PubChem CID 27236835) has the molecular formula C21H21BrN2O5 and a molecular weight of 461.31 g/mol. Its IUPAC name is [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
PubChem CID27236835
Molecular FormulaC21H21BrN2O5
Molecular Weight461.31 g/mol
Exact Mass460.06
IUPAC Name[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
SMILESCc1cccc(NC(=O)NC(=O)COC(=O)CCC(=O)c2ccc(Br)cc2)c1C
InChIInChI=1S/C21H21BrN2O5/c1-13-4-3-5-17(14(13)2)23-21(28)24-19(26)12-29-20(27)11-10-18(25)15-6-8-16(22)9-7-15/h3-9H,10-12H2,1-2H3,(H2,23,24,26,28)
InChIKeyYTRGQGODOAVOFD-UHFFFAOYSA-N
XLogP3.92
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 9140402
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 27013138
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 40721484
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate
CID 27272691
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-methoxybenzoate
CID 40762758
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate
CID 27727355
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 9380070
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 27238678
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 27213210
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128165
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 9473469
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 9380501

Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate?
The IUPAC name of [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate (CID 27236835) is [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate.
What is the SMILES notation for [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate?
The canonical SMILES for [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate is Cc1cccc(NC(=O)NC(=O)COC(=O)CCC(=O)c2ccc(Br)cc2)c1C.
What is the InChIKey of [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate?
The InChIKey is YTRGQGODOAVOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O5/c1-13-4-3-5-17(14(13)2)23-21(28)24-19(26)12-29-20(27)11-10-18(25)15-6-8-16(22)9-7-15/h3-9H,10-12H2,1-2H3,(H2,23,24,26,28).
What are the key properties of [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate?
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate has a molecular weight of 461.31 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate is sourced from PubChem (CID 27236835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).