N-[1-(2-ethoxy-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide

C21H25FN2O3 — CID 87006168

IUPACN-[1-(2-ethoxy-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCCOc1cc(F)ccc1NC(=O)C(NC(=O)c1cccc(C)c1)C(C)C
InChIInChI=1S/C21H25FN2O3/c1-5-27-18-12-16(22)9-10-17(18)23-21(26)19(13(2)3)24-20(25)15-8-6-7-14(4)11-15/h6-13,19H,5H2,1-4H3,(H,23,26)(H,24,25)
InChIKeyIBKWXLNLRIPRHT-UHFFFAOYSA-N
MW372.44 g/mol
LogP3.93
Rot. Bonds7

About N-[1-(2-ethoxy-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide

N-[1-(2-ethoxy-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide (PubChem CID 87006168) has the molecular formula C21H25FN2O3 and a molecular weight of 372.44 g/mol. Its IUPAC name is N-[1-(2-ethoxy-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-(2-ethoxy-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
PubChem CID87006168
Molecular FormulaC21H25FN2O3
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC NameN-[1-(2-ethoxy-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCCOc1cc(F)ccc1NC(=O)C(NC(=O)c1cccc(C)c1)C(C)C
InChIInChI=1S/C21H25FN2O3/c1-5-27-18-12-16(22)9-10-17(18)23-21(26)19(13(2)3)24-20(25)15-8-6-7-14(4)11-15/h6-13,19H,5H2,1-4H3,(H,23,26)(H,24,25)
InChIKeyIBKWXLNLRIPRHT-UHFFFAOYSA-N
XLogP3.93
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2-ethoxy-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 87006189
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CID 4880570
3-methyl-N-[3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]benzamide
CID 51148319
N-[1-(3-acetamido-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 134019283
4-tert-butyl-N-[(2S)-1-(2-ethoxyanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 8926946
N-[1-[2-(2-methoxyphenoxy)ethylamino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 46419166
2-amino-N-(2-ethoxy-4-fluorophenyl)propanamide;hydrochloride
CID 119286702
N-[1-(4-chloro-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55335504
N-[(2R)-1-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 39964519
1-(2-ethoxy-4-fluorophenyl)-3-(3-methylbutyl)urea
CID 47237901
3-methyl-N-[3-methyl-1-[2-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide
CID 120828073
ethyl (E)-3-[4-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl]prop-2-enoate
CID 34168651

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-ethoxy-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[1-(2-ethoxy-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide (CID 87006168) is N-[1-(2-ethoxy-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[1-(2-ethoxy-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[1-(2-ethoxy-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide is CCOc1cc(F)ccc1NC(=O)C(NC(=O)c1cccc(C)c1)C(C)C.
What is the InChIKey of N-[1-(2-ethoxy-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The InChIKey is IBKWXLNLRIPRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3/c1-5-27-18-12-16(22)9-10-17(18)23-21(26)19(13(2)3)24-20(25)15-8-6-7-14(4)11-15/h6-13,19H,5H2,1-4H3,(H,23,26)(H,24,25).
What are the key properties of N-[1-(2-ethoxy-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
N-[1-(2-ethoxy-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide has a molecular weight of 372.44 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-ethoxy-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 87006168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).