[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate

C19H17ClN2O3 — CID 7227700

IUPAC[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
SMILESC[C@@H](CC(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1)c1ccccc1
InChIInChI=1S/C19H17ClN2O3/c1-13(14-5-3-2-4-6-14)9-19(24)25-12-18(23)22-16-8-7-15(11-21)17(20)10-16/h2-8,10,13H,9,12H2,1H3,(H,22,23)/t13-/m0/s1
InChIKeyIELFCIAGCJCYEX-ZDUSSCGKSA-N
MW356.81 g/mol
LogP3.89
Rot. Bonds6

About [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate (PubChem CID 7227700) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate.

Molecular Properties

Compound Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
PubChem CID7227700
Molecular FormulaC19H17ClN2O3
Molecular Weight356.81 g/mol
Exact Mass356.09
IUPAC Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
SMILESC[C@@H](CC(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1)c1ccccc1
InChIInChI=1S/C19H17ClN2O3/c1-13(14-5-3-2-4-6-14)9-19(24)25-12-18(23)22-16-8-7-15(11-21)17(20)10-16/h2-8,10,13H,9,12H2,1H3,(H,22,23)/t13-/m0/s1
InChIKeyIELFCIAGCJCYEX-ZDUSSCGKSA-N
XLogP3.89
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364
[2-(3-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227987
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 7833499
[2-(2-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7266075
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7555603
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8014507
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7703794
[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7228166
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8922452
N-(3-chloro-4-cyanophenyl)-2-[methyl(1-phenylethyl)amino]acetamide
CID 18191756
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate
CID 7856589
[2-(3-methoxyanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227947

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate?
The IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate (CID 7227700) is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate.
What is the SMILES notation for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate?
The canonical SMILES for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate is C[C@@H](CC(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1)c1ccccc1.
What is the InChIKey of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate?
The InChIKey is IELFCIAGCJCYEX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c1-13(14-5-3-2-4-6-14)9-19(24)25-12-18(23)22-16-8-7-15(11-21)17(20)10-16/h2-8,10,13H,9,12H2,1H3,(H,22,23)/t13-/m0/s1.
What are the key properties of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate?
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate has a molecular weight of 356.81 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate is sourced from PubChem (CID 7227700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).