N-[2-(4-chloroanilino)-2-oxoethyl]-4-(3,4-dimethylphenyl)-N-methyl-4-oxobutanamide

C21H23ClN2O3 — CID 9426396

IUPACN-[2-(4-chloroanilino)-2-oxoethyl]-4-(3,4-dimethylphenyl)-N-methyl-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)N(C)CC(=O)Nc2ccc(Cl)cc2)cc1C
InChIInChI=1S/C21H23ClN2O3/c1-14-4-5-16(12-15(14)2)19(25)10-11-21(27)24(3)13-20(26)23-18-8-6-17(22)7-9-18/h4-9,12H,10-11,13H2,1-3H3,(H,23,26)
InChIKeyCCEHGHCAOXDOCU-UHFFFAOYSA-N
MW386.88 g/mol
LogP4.02
Rot. Bonds7

About N-[2-(4-chloroanilino)-2-oxoethyl]-4-(3,4-dimethylphenyl)-N-methyl-4-oxobutanamide

N-[2-(4-chloroanilino)-2-oxoethyl]-4-(3,4-dimethylphenyl)-N-methyl-4-oxobutanamide (PubChem CID 9426396) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is N-[2-(4-chloroanilino)-2-oxoethyl]-4-(3,4-dimethylphenyl)-N-methyl-4-oxobutanamide.

Molecular Properties

Compound NameN-[2-(4-chloroanilino)-2-oxoethyl]-4-(3,4-dimethylphenyl)-N-methyl-4-oxobutanamide
PubChem CID9426396
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC NameN-[2-(4-chloroanilino)-2-oxoethyl]-4-(3,4-dimethylphenyl)-N-methyl-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)N(C)CC(=O)Nc2ccc(Cl)cc2)cc1C
InChIInChI=1S/C21H23ClN2O3/c1-14-4-5-16(12-15(14)2)19(25)10-11-21(27)24(3)13-20(26)23-18-8-6-17(22)7-9-18/h4-9,12H,10-11,13H2,1-3H3,(H,23,26)
InChIKeyCCEHGHCAOXDOCU-UHFFFAOYSA-N
XLogP4.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-dimethylphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-4-oxobutanamide
CID 9426993
4-chloro-N-[3-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-3-oxopropyl]benzamide
CID 9494370
4-(3,4-dimethylphenyl)-N-methyl-4-oxo-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]butanamide
CID 9426763
4-(2,5-dimethylphenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-4-oxobutanamide
CID 9494110
N-(3,4-dichlorophenyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 108796648
4-(3,4-dimethylphenyl)-N-(4-fluorophenyl)-4-oxobutanamide
CID 9040199
N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-3-phenylpropanamide
CID 4781646
N-(5-chloro-2-methylphenyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 9272793
N-[2-(4-chloroanilino)-2-oxoethyl]-N,2,4-trimethylbenzamide
CID 2454779
2-chloro-5-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-N-methylbenzamide
CID 55991884
4-(4-iodophenyl)-N-methyl-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide
CID 17497320
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750926

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloroanilino)-2-oxoethyl]-4-(3,4-dimethylphenyl)-N-methyl-4-oxobutanamide?
The IUPAC name of N-[2-(4-chloroanilino)-2-oxoethyl]-4-(3,4-dimethylphenyl)-N-methyl-4-oxobutanamide (CID 9426396) is N-[2-(4-chloroanilino)-2-oxoethyl]-4-(3,4-dimethylphenyl)-N-methyl-4-oxobutanamide.
What is the SMILES notation for N-[2-(4-chloroanilino)-2-oxoethyl]-4-(3,4-dimethylphenyl)-N-methyl-4-oxobutanamide?
The canonical SMILES for N-[2-(4-chloroanilino)-2-oxoethyl]-4-(3,4-dimethylphenyl)-N-methyl-4-oxobutanamide is Cc1ccc(C(=O)CCC(=O)N(C)CC(=O)Nc2ccc(Cl)cc2)cc1C.
What is the InChIKey of N-[2-(4-chloroanilino)-2-oxoethyl]-4-(3,4-dimethylphenyl)-N-methyl-4-oxobutanamide?
The InChIKey is CCEHGHCAOXDOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-14-4-5-16(12-15(14)2)19(25)10-11-21(27)24(3)13-20(26)23-18-8-6-17(22)7-9-18/h4-9,12H,10-11,13H2,1-3H3,(H,23,26).
What are the key properties of N-[2-(4-chloroanilino)-2-oxoethyl]-4-(3,4-dimethylphenyl)-N-methyl-4-oxobutanamide?
N-[2-(4-chloroanilino)-2-oxoethyl]-4-(3,4-dimethylphenyl)-N-methyl-4-oxobutanamide has a molecular weight of 386.88 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloroanilino)-2-oxoethyl]-4-(3,4-dimethylphenyl)-N-methyl-4-oxobutanamide is sourced from PubChem (CID 9426396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).