N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide

C20H21Cl2N3O3 — CID 55915830

IUPACN-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
SMILESCC(=O)Nc1ccc(Cl)c(NC(=O)C(NC(=O)c2ccc(Cl)cc2)C(C)C)c1
InChIInChI=1S/C20H21Cl2N3O3/c1-11(2)18(25-19(27)13-4-6-14(21)7-5-13)20(28)24-17-10-15(23-12(3)26)8-9-16(17)22/h4-11,18H,1-3H3,(H,23,26)(H,24,28)(H,25,27)
InChIKeyOJQONPWSHMFWPM-UHFFFAOYSA-N
MW422.31 g/mol
LogP4.34
Rot. Bonds6

About N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide

N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide (PubChem CID 55915830) has the molecular formula C20H21Cl2N3O3 and a molecular weight of 422.31 g/mol. Its IUPAC name is N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
PubChem CID55915830
Molecular FormulaC20H21Cl2N3O3
Molecular Weight422.31 g/mol
Exact Mass421.10
IUPAC NameN-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
SMILESCC(=O)Nc1ccc(Cl)c(NC(=O)C(NC(=O)c2ccc(Cl)cc2)C(C)C)c1
InChIInChI=1S/C20H21Cl2N3O3/c1-11(2)18(25-19(27)13-4-6-14(21)7-5-13)20(28)24-17-10-15(23-12(3)26)8-9-16(17)22/h4-11,18H,1-3H3,(H,23,26)(H,24,28)(H,25,27)
InChIKeyOJQONPWSHMFWPM-UHFFFAOYSA-N
XLogP4.34
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide
CID 55915698
N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 55916331
4-chloro-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 74292353
N-[1-(4-chloro-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 112763269
4-tert-butyl-N-[(2S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 7611252
4-chloro-N-[(2S)-1-(2,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 60617148
4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
CID 2551732
4-chloro-N-[1-[4-(methanesulfonamido)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 46521295
4-chloro-N-[(2S)-3-methyl-1-(3-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide
CID 24536254
4-chloro-N-[1-[4-(cyclopropanecarbonylamino)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 24601515
4-chloro-N-[(2S)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]benzamide
CID 7321021
4-chloro-N-[3-methyl-1-(3-methylsulfonylanilino)-1-oxobutan-2-yl]benzamide
CID 55416259

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
The IUPAC name of N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide (CID 55915830) is N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
The canonical SMILES for N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide is CC(=O)Nc1ccc(Cl)c(NC(=O)C(NC(=O)c2ccc(Cl)cc2)C(C)C)c1.
What is the InChIKey of N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
The InChIKey is OJQONPWSHMFWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O3/c1-11(2)18(25-19(27)13-4-6-14(21)7-5-13)20(28)24-17-10-15(23-12(3)26)8-9-16(17)22/h4-11,18H,1-3H3,(H,23,26)(H,24,28)(H,25,27).
What are the key properties of N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide has a molecular weight of 422.31 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide is sourced from PubChem (CID 55915830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).