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

C21H20N2O5 — CID 7196431

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
SMILESCC(=O)c1ccc(OCCCC(=O)OCC(=O)Nc2ccccc2C#N)cc1
InChIInChI=1S/C21H20N2O5/c1-15(24)16-8-10-18(11-9-16)27-12-4-7-21(26)28-14-20(25)23-19-6-3-2-5-17(19)13-22/h2-3,5-6,8-11H,4,7,12,14H2,1H3,(H,23,25)
InChIKeySZPFIJDRZYXZGZ-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.10
Rot. Bonds9

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

[2-(2-cyanoanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate (PubChem CID 7196431) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
PubChem CID7196431
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
SMILESCC(=O)c1ccc(OCCCC(=O)OCC(=O)Nc2ccccc2C#N)cc1
InChIInChI=1S/C21H20N2O5/c1-15(24)16-8-10-18(11-9-16)27-12-4-7-21(26)28-14-20(25)23-19-6-3-2-5-17(19)13-22/h2-3,5-6,8-11H,4,7,12,14H2,1H3,(H,23,25)
InChIKeySZPFIJDRZYXZGZ-UHFFFAOYSA-N
XLogP3.10
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
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-carbamoylanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 7196596
[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 7842616
[2-(methylcarbamoylamino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 7196243
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 7147366
[2-(2-cyanoanilino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 2559727
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
CID 31655035
[2-(2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 2564011
[2-(2-cyanoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128199
[2-(2-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7266075
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 7196168
[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

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate (CID 7196431) is [2-(2-cyanoanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate is CC(=O)c1ccc(OCCCC(=O)OCC(=O)Nc2ccccc2C#N)cc1.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate?
The InChIKey is SZPFIJDRZYXZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-15(24)16-8-10-18(11-9-16)27-12-4-7-21(26)28-14-20(25)23-19-6-3-2-5-17(19)13-22/h2-3,5-6,8-11H,4,7,12,14H2,1H3,(H,23,25).
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate?
[2-(2-cyanoanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate has a molecular weight of 380.40 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate is sourced from PubChem (CID 7196431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).