[2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate

C20H19ClN2O3 — CID 7133370

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OCC(=O)Nc1cccc(C#N)c1)c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN2O3/c1-13(2)19(15-6-8-16(21)9-7-15)20(25)26-12-18(24)23-17-5-3-4-14(10-17)11-22/h3-10,13,19H,12H2,1-2H3,(H,23,24)/t19-/m1/s1
InChIKeyKJAKTEQSSRRGQT-LJQANCHMSA-N
MW370.84 g/mol
LogP4.13
Rot. Bonds6

About [2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate

[2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate (PubChem CID 7133370) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
PubChem CID7133370
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OCC(=O)Nc1cccc(C#N)c1)c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN2O3/c1-13(2)19(15-6-8-16(21)9-7-15)20(25)26-12-18(24)23-17-5-3-4-14(10-17)11-22/h3-10,13,19H,12H2,1-2H3,(H,23,24)/t19-/m1/s1
InChIKeyKJAKTEQSSRRGQT-LJQANCHMSA-N
XLogP4.13
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate 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-(3-cyanoanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate
CID 7772994
[2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782584
[2-(3-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133424
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133431
N-(3-cyanophenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 798498
3-acetamido-3-(4-chlorophenyl)-N-(3-cyanophenyl)propanamide
CID 51195259
[2-(3-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191792
[2-(3-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227987
[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806663
[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133361
2-(4-chlorophenyl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 734703
[2-(3-cyanoanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 2453296

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate (CID 7133370) is [2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate is CC(C)[C@@H](C(=O)OCC(=O)Nc1cccc(C#N)c1)c1ccc(Cl)cc1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate?
The InChIKey is KJAKTEQSSRRGQT-LJQANCHMSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c1-13(2)19(15-6-8-16(21)9-7-15)20(25)26-12-18(24)23-17-5-3-4-14(10-17)11-22/h3-10,13,19H,12H2,1-2H3,(H,23,24)/t19-/m1/s1.
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate?
[2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate has a molecular weight of 370.84 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 7133370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).