[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate

C22H25BrN2O6 — CID 16502357

IUPAC[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
SMILESCOc1ccc(OCCCC(=O)OCC(=O)NCC(=O)Nc2ccc(Br)cc2C)cc1
InChIInChI=1S/C22H25BrN2O6/c1-15-12-16(23)5-10-19(15)25-20(26)13-24-21(27)14-31-22(28)4-3-11-30-18-8-6-17(29-2)7-9-18/h5-10,12H,3-4,11,13-14H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyXYPLGMNARXKRBK-UHFFFAOYSA-N
MW493.35 g/mol
LogP3.22
Rot. Bonds11

About [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate

[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate (PubChem CID 16502357) has the molecular formula C22H25BrN2O6 and a molecular weight of 493.35 g/mol. Its IUPAC name is [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate.

Molecular Properties

Compound Name[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
PubChem CID16502357
Molecular FormulaC22H25BrN2O6
Molecular Weight493.35 g/mol
Exact Mass492.09
IUPAC Name[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
SMILESCOc1ccc(OCCCC(=O)OCC(=O)NCC(=O)Nc2ccc(Br)cc2C)cc1
InChIInChI=1S/C22H25BrN2O6/c1-15-12-16(23)5-10-19(15)25-20(26)13-24-21(27)14-31-22(28)4-3-11-30-18-8-6-17(29-2)7-9-18/h5-10,12H,3-4,11,13-14H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyXYPLGMNARXKRBK-UHFFFAOYSA-N
XLogP3.22
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.35
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate with MolForge

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Related Compounds

[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 2073757
2-[[2-(4-acetylphenoxy)acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide
CID 2621364
N-(4-bromo-2-methylphenyl)-2-[3-(4-methoxyphenyl)propylcarbamoylamino]acetamide
CID 55912206
2-bromo-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-methoxybenzamide
CID 27781318
N-(4-bromo-2-methylphenyl)-2-[[2-(4-nitrophenoxy)acetyl]amino]acetamide
CID 2632099
N-(4-bromo-2-fluorophenyl)-4-(4-methoxyphenoxy)butanamide
CID 2711543
N'-(4-bromo-2-methylphenyl)-N-(4-methoxyphenyl)propanediamide
CID 108955636
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 7147366
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 40706675
[2-(4-bromoanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate
CID 2358586
[2-oxo-2-(pentylamino)ethyl] 4-(4-methoxyphenoxy)butanoate
CID 55402588
[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate
CID 16540249

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate?
The IUPAC name of [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate (CID 16502357) is [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate.
What is the SMILES notation for [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate?
The canonical SMILES for [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate is COc1ccc(OCCCC(=O)OCC(=O)NCC(=O)Nc2ccc(Br)cc2C)cc1.
What is the InChIKey of [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate?
The InChIKey is XYPLGMNARXKRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O6/c1-15-12-16(23)5-10-19(15)25-20(26)13-24-21(27)14-31-22(28)4-3-11-30-18-8-6-17(29-2)7-9-18/h5-10,12H,3-4,11,13-14H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate?
[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate has a molecular weight of 493.35 g/mol, XLogP of 3.22, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate is sourced from PubChem (CID 16502357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).