1-[3-(3-Bromo-4-methyl-anilino)-3-keto-propyl]-4-phenyl-isonipecotic acid ethyl ester

SpectraBase Compound ID	BvWHMWS3v4k
InChI	InChI=1S/C24H29BrN2O3/c1-3-30-23(29)24(19-7-5-4-6-8-19)12-15-27(16-13-24)14-11-22(28)26-20-10-9-18(2)21(25)17-20/h4-10,17H,3,11-16H2,1-2H3,(H,26,28)
InChIKey	LVWKBSPWHRKKSU-UHFFFAOYSA-N Google Search
Mol Weight	473.41 g/mol
Molecular Formula	C24H29BrN2O3
Exact Mass	472.136156 g/mol

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SpectraBase Spectrum ID	7iVLo0SkG24
Name	1-[3-(3-Bromo-4-methyl-anilino)-3-keto-propyl]-4-phenyl-isonipecotic acid ethyl ester
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	472.136155799 u
Formula	C24H29BrN2O3
InChI	InChI=1S/C24H29BrN2O3/c1-3-30-23(29)24(19-7-5-4-6-8-19)12-15-27(16-13-24)14-11-22(28)26-20-10-9-18(2)21(25)17-20/h4-10,17H,3,11-16H2,1-2H3,(H,26,28)
InChIKey	LVWKBSPWHRKKSU-UHFFFAOYSA-N
Molecular Weight	473.411 g/mol
SMILES	C1(C(=O)OCC)(CCN(CC1)CCC(NC1=CC(Br)=C(C=C1)C)=O)C1=CC=CC=C1
Spectrum/Structure Validation Score (Vapor Phase IR)	0.853647