[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate

C22H24BrNO4 — CID 42981504

IUPAC[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
SMILESCc1ccc(C)c(C(=O)CCC(=O)OCC(=O)NC(C)c2ccc(Br)cc2)c1
InChIInChI=1S/C22H24BrNO4/c1-14-4-5-15(2)19(12-14)20(25)10-11-22(27)28-13-21(26)24-16(3)17-6-8-18(23)9-7-17/h4-9,12,16H,10-11,13H2,1-3H3,(H,24,26)
InChIKeyYWARXVJXLKPXAU-UHFFFAOYSA-N
MW446.34 g/mol
LogP4.45
Rot. Bonds8

About [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate

[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate (PubChem CID 42981504) has the molecular formula C22H24BrNO4 and a molecular weight of 446.34 g/mol. Its IUPAC name is [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
PubChem CID42981504
Molecular FormulaC22H24BrNO4
Molecular Weight446.34 g/mol
Exact Mass445.09
IUPAC Name[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
SMILESCc1ccc(C)c(C(=O)CCC(=O)OCC(=O)NC(C)c2ccc(Br)cc2)c1
InChIInChI=1S/C22H24BrNO4/c1-14-4-5-15(2)19(12-14)20(25)10-11-22(27)28-13-21(26)24-16(3)17-6-8-18(23)9-7-17/h4-9,12,16H,10-11,13H2,1-3H3,(H,24,26)
InChIKeyYWARXVJXLKPXAU-UHFFFAOYSA-N
XLogP4.45
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.34
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate with MolForge

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Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212537
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate
CID 7814007
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate
CID 55426216
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 7747579
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212915
[2-(methylcarbamoylamino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212577
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7213084
4-(2,5-dimethylphenyl)-4-oxo-N-[1-[4-(propanoylamino)phenyl]ethyl]butanamide
CID 46432968
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 9139940
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128245
[2-(cyclopentylamino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212906
ethyl 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoate
CID 68866417

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
The IUPAC name of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate (CID 42981504) is [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate.
What is the SMILES notation for [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
The canonical SMILES for [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate is Cc1ccc(C)c(C(=O)CCC(=O)OCC(=O)NC(C)c2ccc(Br)cc2)c1.
What is the InChIKey of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
The InChIKey is YWARXVJXLKPXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrNO4/c1-14-4-5-15(2)19(12-14)20(25)10-11-22(27)28-13-21(26)24-16(3)17-6-8-18(23)9-7-17/h4-9,12,16H,10-11,13H2,1-3H3,(H,24,26).
What are the key properties of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate has a molecular weight of 446.34 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate is sourced from PubChem (CID 42981504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).