4-[5-chloro-2-(methylcarbamoyl)anilino]-2,2-diethyl-4-oxobutanoic acid

C16H21ClN2O4 — CID 60531372

IUPAC4-[5-chloro-2-(methylcarbamoyl)anilino]-2,2-diethyl-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)Nc1cc(Cl)ccc1C(=O)NC)C(=O)O
InChIInChI=1S/C16H21ClN2O4/c1-4-16(5-2,15(22)23)9-13(20)19-12-8-10(17)6-7-11(12)14(21)18-3/h6-8H,4-5,9H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)
InChIKeyMDKNKILQWAVBMR-UHFFFAOYSA-N
MW340.81 g/mol
LogP2.92
Rot. Bonds7

About 4-[5-chloro-2-(methylcarbamoyl)anilino]-2,2-diethyl-4-oxobutanoic acid

4-[5-chloro-2-(methylcarbamoyl)anilino]-2,2-diethyl-4-oxobutanoic acid (PubChem CID 60531372) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is 4-[5-chloro-2-(methylcarbamoyl)anilino]-2,2-diethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-chloro-2-(methylcarbamoyl)anilino]-2,2-diethyl-4-oxobutanoic acid
PubChem CID60531372
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Name4-[5-chloro-2-(methylcarbamoyl)anilino]-2,2-diethyl-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)Nc1cc(Cl)ccc1C(=O)NC)C(=O)O
InChIInChI=1S/C16H21ClN2O4/c1-4-16(5-2,15(22)23)9-13(20)19-12-8-10(17)6-7-11(12)14(21)18-3/h6-8H,4-5,9H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)
InChIKeyMDKNKILQWAVBMR-UHFFFAOYSA-N
XLogP2.92
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[5-chloro-2-(propylcarbamoyl)anilino]-2,2-dimethyl-4-oxobutanoic acid
CID 119133655
5-[5-chloro-2-(ethylcarbamoyl)anilino]-3,3-dimethyl-5-oxopentanoic acid
CID 51088112
4-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2,2-diethyl-4-oxobutanoic acid
CID 18144249
5-chloro-2-[(3-hydroxy-3-phenylbutanoyl)amino]-N-methylbenzamide
CID 110024808
4-chloro-2-[(3-methoxy-3-methylbutanoyl)amino]benzoic acid
CID 103018039
2-[2-[5-chloro-2-(methylcarbamoyl)anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119108685
2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-chlorobenzoic acid
CID 115432260
4-(3-bromo-4-fluoroanilino)-2,2-diethyl-4-oxobutanoic acid
CID 115663074
2-[[(2,4-dichlorobenzoyl)amino]methyl]-2-ethylbutanoic acid
CID 115429513
2,2-diethyl-4-(2-ethylsulfanylanilino)-4-oxobutanoic acid
CID 60933601
4-chloro-N-ethyl-2-[4-(methylamino)butanoylamino]benzamide
CID 119714153
2-[[3-(4-chlorophenyl)-3-methylbutanoyl]amino]-N-methylbenzamide
CID 110615712

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-(methylcarbamoyl)anilino]-2,2-diethyl-4-oxobutanoic acid?
The IUPAC name of 4-[5-chloro-2-(methylcarbamoyl)anilino]-2,2-diethyl-4-oxobutanoic acid (CID 60531372) is 4-[5-chloro-2-(methylcarbamoyl)anilino]-2,2-diethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-chloro-2-(methylcarbamoyl)anilino]-2,2-diethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[5-chloro-2-(methylcarbamoyl)anilino]-2,2-diethyl-4-oxobutanoic acid is CCC(CC)(CC(=O)Nc1cc(Cl)ccc1C(=O)NC)C(=O)O.
What is the InChIKey of 4-[5-chloro-2-(methylcarbamoyl)anilino]-2,2-diethyl-4-oxobutanoic acid?
The InChIKey is MDKNKILQWAVBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O4/c1-4-16(5-2,15(22)23)9-13(20)19-12-8-10(17)6-7-11(12)14(21)18-3/h6-8H,4-5,9H2,1-3H3,(H,18,21)(H,19,20)(H,22,23).
What are the key properties of 4-[5-chloro-2-(methylcarbamoyl)anilino]-2,2-diethyl-4-oxobutanoic acid?
4-[5-chloro-2-(methylcarbamoyl)anilino]-2,2-diethyl-4-oxobutanoic acid has a molecular weight of 340.81 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-(methylcarbamoyl)anilino]-2,2-diethyl-4-oxobutanoic acid is sourced from PubChem (CID 60531372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).