N-[(2S)-1-[2-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide

C21H24F2N2O4 — CID 8927431

IUPACN-[(2S)-1-[2-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)Nc2ccccc2OC(F)F)C(C)C)cc1
InChIInChI=1S/C21H24F2N2O4/c1-4-28-15-11-9-14(10-12-15)19(26)25-18(13(2)3)20(27)24-16-7-5-6-8-17(16)29-21(22)23/h5-13,18,21H,4H2,1-3H3,(H,24,27)(H,25,26)/t18-/m0/s1
InChIKeyYTDIJGOSBAPGFN-SFHVURJKSA-N
MW406.43 g/mol
LogP4.08
Rot. Bonds9

About N-[(2S)-1-[2-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide

N-[(2S)-1-[2-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide (PubChem CID 8927431) has the molecular formula C21H24F2N2O4 and a molecular weight of 406.43 g/mol. Its IUPAC name is N-[(2S)-1-[2-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
PubChem CID8927431
Molecular FormulaC21H24F2N2O4
Molecular Weight406.43 g/mol
Exact Mass406.17
IUPAC NameN-[(2S)-1-[2-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)Nc2ccccc2OC(F)F)C(C)C)cc1
InChIInChI=1S/C21H24F2N2O4/c1-4-28-15-11-9-14(10-12-15)19(26)25-18(13(2)3)20(27)24-16-7-5-6-8-17(16)29-21(22)23/h5-13,18,21H,4H2,1-3H3,(H,24,27)(H,25,26)/t18-/m0/s1
InChIKeyYTDIJGOSBAPGFN-SFHVURJKSA-N
XLogP4.08
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2-ethoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 4880570
4-tert-butyl-N-[(2S)-1-(2-ethoxyanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 8926946
N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 2598147
N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 4799830
N-[1-(5-chloro-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 4798253
N-[(2S)-1-(5-tert-butyl-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 7611527
4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 119503972
4-ethoxy-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 55334963
N-[(2S)-1-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 55943153
4-ethoxy-N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2668522
N-[2-(difluoromethoxy)phenyl]-3-ethoxybenzamide
CID 934563
4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]benzamide
CID 8892113

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The IUPAC name of N-[(2S)-1-[2-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide (CID 8927431) is N-[(2S)-1-[2-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide.
What is the SMILES notation for N-[(2S)-1-[2-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The canonical SMILES for N-[(2S)-1-[2-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide is CCOc1ccc(C(=O)N[C@H](C(=O)Nc2ccccc2OC(F)F)C(C)C)cc1.
What is the InChIKey of N-[(2S)-1-[2-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The InChIKey is YTDIJGOSBAPGFN-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24F2N2O4/c1-4-28-15-11-9-14(10-12-15)19(26)25-18(13(2)3)20(27)24-16-7-5-6-8-17(16)29-21(22)23/h5-13,18,21H,4H2,1-3H3,(H,24,27)(H,25,26)/t18-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
N-[(2S)-1-[2-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide has a molecular weight of 406.43 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide is sourced from PubChem (CID 8927431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).