[2-(N-ethyl-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate

C19H18N2O3 — CID 18127905

IUPAC[2-(N-ethyl-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate
SMILESCCN(C(=O)COC(=O)c1cccc(C#N)c1)c1ccccc1C
InChIInChI=1S/C19H18N2O3/c1-3-21(17-10-5-4-7-14(17)2)18(22)13-24-19(23)16-9-6-8-15(11-16)12-20/h4-11H,3,13H2,1-2H3
InChIKeyWCYOCMVKDVITPR-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.08
Rot. Bonds5

About [2-(N-ethyl-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate

[2-(N-ethyl-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate (PubChem CID 18127905) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is [2-(N-ethyl-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate.

Molecular Properties

Compound Name[2-(N-ethyl-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate
PubChem CID18127905
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name[2-(N-ethyl-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate
SMILESCCN(C(=O)COC(=O)c1cccc(C#N)c1)c1ccccc1C
InChIInChI=1S/C19H18N2O3/c1-3-21(17-10-5-4-7-14(17)2)18(22)13-24-19(23)16-9-6-8-15(11-16)12-20/h4-11H,3,13H2,1-2H3
InChIKeyWCYOCMVKDVITPR-UHFFFAOYSA-N
XLogP3.08
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(N-ethyl-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-cyanophenoxy)-N-ethyl-N-(2-methylphenyl)acetamide
CID 24690300
[2-(N-ethyl-2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 18128442
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-cyanobenzoate
CID 2627241
propyl 3-cyanobenzoate
CID 43389575
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-cyanobenzoate
CID 18192150
2-(4-cyanophenyl)-N-ethyl-N-(2-methylphenyl)acetamide
CID 62404725
3-cyano-N-ethyl-N-naphthalen-1-ylbenzamide
CID 43823026
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-cyanobenzoate
CID 7705308
[2-(2-ethylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 7454911
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-cyanobenzoate
CID 18080870
[2-(4-methylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626209
[2-(4-ethoxyanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626294

Frequently Asked Questions

What is the IUPAC name of [2-(N-ethyl-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate?
The IUPAC name of [2-(N-ethyl-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate (CID 18127905) is [2-(N-ethyl-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate.
What is the SMILES notation for [2-(N-ethyl-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate?
The canonical SMILES for [2-(N-ethyl-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate is CCN(C(=O)COC(=O)c1cccc(C#N)c1)c1ccccc1C.
What is the InChIKey of [2-(N-ethyl-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate?
The InChIKey is WCYOCMVKDVITPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-3-21(17-10-5-4-7-14(17)2)18(22)13-24-19(23)16-9-6-8-15(11-16)12-20/h4-11H,3,13H2,1-2H3.
What are the key properties of [2-(N-ethyl-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate?
[2-(N-ethyl-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate has a molecular weight of 322.36 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-ethyl-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate is sourced from PubChem (CID 18127905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).