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

C12H12N2O3 — CID 2592389

IUPAC[2-(ethylamino)-2-oxoethyl] 4-cyanobenzoate
SMILESCCNC(=O)COC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C12H12N2O3/c1-2-14-11(15)8-17-12(16)10-5-3-9(7-13)4-6-10/h3-6H,2,8H2,1H3,(H,14,15)
InChIKeyDTSXRMWGKBHWSU-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.85
Rot. Bonds4

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

[2-(ethylamino)-2-oxoethyl] 4-cyanobenzoate (PubChem CID 2592389) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is [2-(ethylamino)-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-(ethylamino)-2-oxoethyl] 4-cyanobenzoate
PubChem CID2592389
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name[2-(ethylamino)-2-oxoethyl] 4-cyanobenzoate
SMILESCCNC(=O)COC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C12H12N2O3/c1-2-14-11(15)8-17-12(16)10-5-3-9(7-13)4-6-10/h3-6H,2,8H2,1H3,(H,14,15)
InChIKeyDTSXRMWGKBHWSU-UHFFFAOYSA-N
XLogP0.85
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2432900
[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-cyanobenzoate
CID 9201990
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-cyanobenzoate
CID 7716956
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
[2-[(4-bromophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate
CID 71820622
[2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592589
[2-[[(2S)-heptan-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 9201983
[2-(4-cyanoanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548822
[2-(ethylamino)-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18195545
ethyl 4-(4-cyanobenzoyl)benzoate
CID 11471481
[2-(4-iodoanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592615
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate
CID 8018219

Frequently Asked Questions

What is the IUPAC name of [2-(ethylamino)-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-(ethylamino)-2-oxoethyl] 4-cyanobenzoate (CID 2592389) is [2-(ethylamino)-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-(ethylamino)-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-(ethylamino)-2-oxoethyl] 4-cyanobenzoate is CCNC(=O)COC(=O)c1ccc(C#N)cc1.
What is the InChIKey of [2-(ethylamino)-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is DTSXRMWGKBHWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-2-14-11(15)8-17-12(16)10-5-3-9(7-13)4-6-10/h3-6H,2,8H2,1H3,(H,14,15).
What are the key properties of [2-(ethylamino)-2-oxoethyl] 4-cyanobenzoate?
[2-(ethylamino)-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 232.24 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylamino)-2-oxoethyl] 4-cyanobenzoate is sourced from PubChem (CID 2592389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).