[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-cyanobenzoate

C20H20N2O4 — CID 9201972

IUPAC[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-cyanobenzoate
SMILESCc1ccc(OCCNC(=O)COC(=O)c2ccc(C#N)cc2)c(C)c1
InChIInChI=1S/C20H20N2O4/c1-14-3-8-18(15(2)11-14)25-10-9-22-19(23)13-26-20(24)17-6-4-16(12-21)5-7-17/h3-8,11H,9-10,13H2,1-2H3,(H,22,23)
InChIKeySZYXAVIGFFWRRW-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.53
Rot. Bonds7

About [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-cyanobenzoate

[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-cyanobenzoate (PubChem CID 9201972) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-cyanobenzoate
PubChem CID9201972
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-cyanobenzoate
SMILESCc1ccc(OCCNC(=O)COC(=O)c2ccc(C#N)cc2)c(C)c1
InChIInChI=1S/C20H20N2O4/c1-14-3-8-18(15(2)11-14)25-10-9-22-19(23)13-26-20(24)17-6-4-16(12-21)5-7-17/h3-8,11H,9-10,13H2,1-2H3,(H,22,23)
InChIKeySZYXAVIGFFWRRW-UHFFFAOYSA-N
XLogP2.53
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate
CID 9008510
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 8653004
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9079295
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 8581441
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,4-difluorobenzoate
CID 9200279
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 9203133
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 9009190
[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-cyanobenzoate
CID 9201990
[2-(ethylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2592389
2-(4-chlorophenoxy)-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide
CID 9194409
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 4-methylbenzoate
CID 9018182
[2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592589

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-cyanobenzoate (CID 9201972) is [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-cyanobenzoate is Cc1ccc(OCCNC(=O)COC(=O)c2ccc(C#N)cc2)c(C)c1.
What is the InChIKey of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is SZYXAVIGFFWRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-14-3-8-18(15(2)11-14)25-10-9-22-19(23)13-26-20(24)17-6-4-16(12-21)5-7-17/h3-8,11H,9-10,13H2,1-2H3,(H,22,23).
What are the key properties of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-cyanobenzoate?
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 352.39 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-cyanobenzoate is sourced from PubChem (CID 9201972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).