[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate

C20H17BrN2O3 — CID 8739573

IUPAC[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C(\C#N)C(=O)O[C@@H](C)C(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C20H17BrN2O3/c1-13-6-8-15(9-7-13)10-16(12-22)20(25)26-14(2)19(24)23-18-5-3-4-17(21)11-18/h3-11,14H,1-2H3,(H,23,24)/b16-10+/t14-/m0/s1
InChIKeyNTGFFOYHYHWGAM-KNGSKEOJSA-N
MW413.27 g/mol
LogP4.23
Rot. Bonds5

About [(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate

[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate (PubChem CID 8739573) has the molecular formula C20H17BrN2O3 and a molecular weight of 413.27 g/mol. Its IUPAC name is [(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
PubChem CID8739573
Molecular FormulaC20H17BrN2O3
Molecular Weight413.27 g/mol
Exact Mass412.04
IUPAC Name[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C(\C#N)C(=O)O[C@@H](C)C(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C20H17BrN2O3/c1-13-6-8-15(9-7-13)10-16(12-22)20(25)26-14(2)19(24)23-18-5-3-4-17(21)11-18/h3-11,14H,1-2H3,(H,23,24)/b16-10+/t14-/m0/s1
InChIKeyNTGFFOYHYHWGAM-KNGSKEOJSA-N
XLogP4.23
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate 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

[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7582038
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8739606
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581416
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581412
N-(3-bromophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 2790438
[(2R)-1-oxo-1-(propylamino)propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8739617
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8880895
[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8739596
propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 15317941
(2R)-N-(3-bromophenyl)-2-(4-methylphenoxy)propanamide
CID 26157123
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-2-cyanoprop-2-enoate
CID 3971972
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8739533

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate (CID 8739573) is [(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C(\C#N)C(=O)O[C@@H](C)C(=O)Nc2cccc(Br)c2)cc1.
What is the InChIKey of [(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is NTGFFOYHYHWGAM-KNGSKEOJSA-N. The full InChI is InChI=1S/C20H17BrN2O3/c1-13-6-8-15(9-7-13)10-16(12-22)20(25)26-14(2)19(24)23-18-5-3-4-17(21)11-18/h3-11,14H,1-2H3,(H,23,24)/b16-10+/t14-/m0/s1.
What are the key properties of [(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 413.27 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 8739573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).