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

C21H24ClN3O3 — CID 55916331

IUPACN-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
SMILESCC(=O)Nc1ccc(Cl)c(NC(=O)C(NC(=O)c2ccccc2C)C(C)C)c1
InChIInChI=1S/C21H24ClN3O3/c1-12(2)19(25-20(27)16-8-6-5-7-13(16)3)21(28)24-18-11-15(23-14(4)26)9-10-17(18)22/h5-12,19H,1-4H3,(H,23,26)(H,24,28)(H,25,27)
InChIKeyIYGFQVGEPGHHPQ-UHFFFAOYSA-N
MW401.89 g/mol
LogP4.00
Rot. Bonds6

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

N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide (PubChem CID 55916331) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
PubChem CID55916331
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC NameN-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
SMILESCC(=O)Nc1ccc(Cl)c(NC(=O)C(NC(=O)c2ccccc2C)C(C)C)c1
InChIInChI=1S/C21H24ClN3O3/c1-12(2)19(25-20(27)16-8-6-5-7-13(16)3)21(28)24-18-11-15(23-14(4)26)9-10-17(18)22/h5-12,19H,1-4H3,(H,23,26)(H,24,28)(H,25,27)
InChIKeyIYGFQVGEPGHHPQ-UHFFFAOYSA-N
XLogP4.00
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(3-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51149888
N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 55915830
2-methyl-N-[(2S)-3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]benzamide
CID 9138694
2-methyl-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 51149358
2-bromo-N-[(2S)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 2547276
2-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]benzamide
CID 30157647
N-[1-(3-iodoanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 46421831
N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide
CID 55915698
N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 9369295
2,4-dichloro-N-[(2S)-3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]benzamide
CID 9138352
3-[[(2R)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoic acid
CID 40917495
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 26194169

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The IUPAC name of N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide (CID 55916331) is N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide is CC(=O)Nc1ccc(Cl)c(NC(=O)C(NC(=O)c2ccccc2C)C(C)C)c1.
What is the InChIKey of N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The InChIKey is IYGFQVGEPGHHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-12(2)19(25-20(27)16-8-6-5-7-13(16)3)21(28)24-18-11-15(23-14(4)26)9-10-17(18)22/h5-12,19H,1-4H3,(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]-2-methylbenzamide?
N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide has a molecular weight of 401.89 g/mol, XLogP of 4.00, 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]-2-methylbenzamide is sourced from PubChem (CID 55916331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).