[2-(2-carbamoylanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate

C21H22N2O6 — CID 7196596

IUPAC[2-(2-carbamoylanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
SMILESCC(=O)c1ccc(OCCCC(=O)OCC(=O)Nc2ccccc2C(N)=O)cc1
InChIInChI=1S/C21H22N2O6/c1-14(24)15-8-10-16(11-9-15)28-12-4-7-20(26)29-13-19(25)23-18-6-3-2-5-17(18)21(22)27/h2-3,5-6,8-11H,4,7,12-13H2,1H3,(H2,22,27)(H,23,25)
InChIKeyTVUAYGAZVCVADA-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.33
Rot. Bonds10

About [2-(2-carbamoylanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate

[2-(2-carbamoylanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate (PubChem CID 7196596) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is [2-(2-carbamoylanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate.

Molecular Properties

Compound Name[2-(2-carbamoylanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
PubChem CID7196596
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name[2-(2-carbamoylanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
SMILESCC(=O)c1ccc(OCCCC(=O)OCC(=O)Nc2ccccc2C(N)=O)cc1
InChIInChI=1S/C21H22N2O6/c1-14(24)15-8-10-16(11-9-15)28-12-4-7-20(26)29-13-19(25)23-18-6-3-2-5-17(18)21(22)27/h2-3,5-6,8-11H,4,7,12-13H2,1H3,(H2,22,27)(H,23,25)
InChIKeyTVUAYGAZVCVADA-UHFFFAOYSA-N
XLogP2.33
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-cyanoanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 7196431
[2-(methylcarbamoylamino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 7196243
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 7147366
2-[[4-(2-methoxyethoxy)benzoyl]amino]benzamide
CID 15943277
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 4842334
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 4-(4-acetylphenoxy)butanoate
CID 7196448
[2-(4-acetamidophenyl)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 18231230
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
CID 31655035
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-phenoxybutanoate
CID 3905587
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 7196168
[2-(4-acetylanilino)-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate
CID 16535326
[2-(2-methylsulfonylanilino)-2-oxoethyl] 2-(4-acetylphenoxy)acetate
CID 8638261

Frequently Asked Questions

What is the IUPAC name of [2-(2-carbamoylanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate?
The IUPAC name of [2-(2-carbamoylanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate (CID 7196596) is [2-(2-carbamoylanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate.
What is the SMILES notation for [2-(2-carbamoylanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate?
The canonical SMILES for [2-(2-carbamoylanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate is CC(=O)c1ccc(OCCCC(=O)OCC(=O)Nc2ccccc2C(N)=O)cc1.
What is the InChIKey of [2-(2-carbamoylanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate?
The InChIKey is TVUAYGAZVCVADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-14(24)15-8-10-16(11-9-15)28-12-4-7-20(26)29-13-19(25)23-18-6-3-2-5-17(18)21(22)27/h2-3,5-6,8-11H,4,7,12-13H2,1H3,(H2,22,27)(H,23,25).
What are the key properties of [2-(2-carbamoylanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate?
[2-(2-carbamoylanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate has a molecular weight of 398.42 g/mol, XLogP of 2.33, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-carbamoylanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate is sourced from PubChem (CID 7196596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).