N-[1-(5-chloro-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide

C21H25ClN2O4 — CID 4798253

IUPACN-[1-(5-chloro-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(C(=O)Nc2cc(Cl)ccc2OC)C(C)C)cc1
InChIInChI=1S/C21H25ClN2O4/c1-5-28-16-9-6-14(7-10-16)20(25)24-19(13(2)3)21(26)23-17-12-15(22)8-11-18(17)27-4/h6-13,19H,5H2,1-4H3,(H,23,26)(H,24,25)
InChIKeyGHTMSIWXNUNYQD-UHFFFAOYSA-N
MW404.89 g/mol
LogP4.14
Rot. Bonds8

About N-[1-(5-chloro-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide

N-[1-(5-chloro-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide (PubChem CID 4798253) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is N-[1-(5-chloro-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[1-(5-chloro-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
PubChem CID4798253
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC NameN-[1-(5-chloro-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(C(=O)Nc2cc(Cl)ccc2OC)C(C)C)cc1
InChIInChI=1S/C21H25ClN2O4/c1-5-28-16-9-6-14(7-10-16)20(25)24-19(13(2)3)21(26)23-17-12-15(22)8-11-18(17)27-4/h6-13,19H,5H2,1-4H3,(H,23,26)(H,24,25)
InChIKeyGHTMSIWXNUNYQD-UHFFFAOYSA-N
XLogP4.14
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55929661
N-[(2S)-1-(5-tert-butyl-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 7611527
N-[1-(3-chloro-4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 78630333
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenoxy)acetate
CID 42969587
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[(4-ethoxyphenyl)methyl-methylamino]propanamide
CID 8024150
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 8708079
N-[1-(2-butoxy-5-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 55675298
N-[(2S)-1-[2-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 8927431
4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 119503972
N-[1-[2-(4-chlorophenoxy)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 134014648
4-ethoxy-N-[1-[(3-methoxy-4-propoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55632481
3-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid
CID 120525607

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chloro-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The IUPAC name of N-[1-(5-chloro-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide (CID 4798253) is N-[1-(5-chloro-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide.
What is the SMILES notation for N-[1-(5-chloro-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The canonical SMILES for N-[1-(5-chloro-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(C(=O)Nc2cc(Cl)ccc2OC)C(C)C)cc1.
What is the InChIKey of N-[1-(5-chloro-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The InChIKey is GHTMSIWXNUNYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O4/c1-5-28-16-9-6-14(7-10-16)20(25)24-19(13(2)3)21(26)23-17-12-15(22)8-11-18(17)27-4/h6-13,19H,5H2,1-4H3,(H,23,26)(H,24,25).
What are the key properties of N-[1-(5-chloro-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
N-[1-(5-chloro-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide has a molecular weight of 404.89 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chloro-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide is sourced from PubChem (CID 4798253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).