[2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate

C17H14N2O3 — CID 2592589

IUPAC[2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H14N2O3/c1-12-2-8-15(9-3-12)19-16(20)11-22-17(21)14-6-4-13(10-18)5-7-14/h2-9H,11H2,1H3,(H,19,20)
InChIKeyZVDPMOAHJJBAOD-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.66
Rot. Bonds4

About [2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate

[2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate (PubChem CID 2592589) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
PubChem CID2592589
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H14N2O3/c1-12-2-8-15(9-3-12)19-16(20)11-22-17(21)14-6-4-13(10-18)5-7-14/h2-9H,11H2,1H3,(H,19,20)
InChIKeyZVDPMOAHJJBAOD-UHFFFAOYSA-N
XLogP2.66
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-cyanoanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548822
[2-(4-iodoanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592615
[2-(4-cyanoanilino)-2-oxoethyl] benzoate
CID 2517291
[2-(4-methylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626209
ethyl 4-[2-(4-cyanoanilino)-2-oxoethoxy]benzoate
CID 34569577
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2350848
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-cyanobenzoate
CID 2334927
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 4-cyanobenzoate
CID 7717087
[2-(4-cyanoanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8914849
methyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]benzoate
CID 1034299
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808357
[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate (CID 2592589) is [2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate is Cc1ccc(NC(=O)COC(=O)c2ccc(C#N)cc2)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is ZVDPMOAHJJBAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-12-2-8-15(9-3-12)19-16(20)11-22-17(21)14-6-4-13(10-18)5-7-14/h2-9H,11H2,1H3,(H,19,20).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate?
[2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 294.31 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate is sourced from PubChem (CID 2592589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).