[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate

C18H15BrN2O4 — CID 7754844

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
SMILESC[C@H](Oc1ccc(Br)cc1)C(=O)OCC(=O)Nc1ccccc1C#N
InChIInChI=1S/C18H15BrN2O4/c1-12(25-15-8-6-14(19)7-9-15)18(23)24-11-17(22)21-16-5-3-2-4-13(16)10-20/h2-9,12H,11H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyURKURNWYSKGJBB-LBPRGKRZSA-N
MW403.23 g/mol
LogP3.27
Rot. Bonds6

About [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate

[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate (PubChem CID 7754844) has the molecular formula C18H15BrN2O4 and a molecular weight of 403.23 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
PubChem CID7754844
Molecular FormulaC18H15BrN2O4
Molecular Weight403.23 g/mol
Exact Mass402.02
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
SMILESC[C@H](Oc1ccc(Br)cc1)C(=O)OCC(=O)Nc1ccccc1C#N
InChIInChI=1S/C18H15BrN2O4/c1-12(25-15-8-6-14(19)7-9-15)18(23)24-11-17(22)21-16-5-3-2-4-13(16)10-20/h2-9,12H,11H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyURKURNWYSKGJBB-LBPRGKRZSA-N
XLogP3.27
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate 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-(2-cyanoanilino)-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate
CID 8984997
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2R)-2-(4-bromophenoxy)propanoate
CID 7742987
[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 7842616
[2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7984105
[2-oxo-2-(2-phenylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7978126
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7978141
[2-(2-cyanoanilino)-2-oxoethyl] (2R,3R)-3-methyl-2-phenylpentanoate
CID 7772960
[2-(2-cyanoanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7291022
[2-(2-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7266075
[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
CID 51415222
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
CID 7743048
[2-(2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 2564011

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate (CID 7754844) is [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate is C[C@H](Oc1ccc(Br)cc1)C(=O)OCC(=O)Nc1ccccc1C#N.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate?
The InChIKey is URKURNWYSKGJBB-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H15BrN2O4/c1-12(25-15-8-6-14(19)7-9-15)18(23)24-11-17(22)21-16-5-3-2-4-13(16)10-20/h2-9,12H,11H2,1H3,(H,21,22)/t12-/m0/s1.
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate?
[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate has a molecular weight of 403.23 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate is sourced from PubChem (CID 7754844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).