4-[2-methyl-4-(methylcarbamoyl)anilino]-4-oxobutanoic acid

C13H16N2O4 — CID 54868212

IUPAC4-[2-methyl-4-(methylcarbamoyl)anilino]-4-oxobutanoic acid
SMILESCNC(=O)c1ccc(NC(=O)CCC(=O)O)c(C)c1
InChIInChI=1S/C13H16N2O4/c1-8-7-9(13(19)14-2)3-4-10(8)15-11(16)5-6-12(17)18/h3-4,7H,5-6H2,1-2H3,(H,14,19)(H,15,16)(H,17,18)
InChIKeyCHTZSGMKDJFPCB-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.16
Rot. Bonds5

About 4-[2-methyl-4-(methylcarbamoyl)anilino]-4-oxobutanoic acid

4-[2-methyl-4-(methylcarbamoyl)anilino]-4-oxobutanoic acid (PubChem CID 54868212) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-[2-methyl-4-(methylcarbamoyl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-methyl-4-(methylcarbamoyl)anilino]-4-oxobutanoic acid
PubChem CID54868212
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name4-[2-methyl-4-(methylcarbamoyl)anilino]-4-oxobutanoic acid
SMILESCNC(=O)c1ccc(NC(=O)CCC(=O)O)c(C)c1
InChIInChI=1S/C13H16N2O4/c1-8-7-9(13(19)14-2)3-4-10(8)15-11(16)5-6-12(17)18/h3-4,7H,5-6H2,1-2H3,(H,14,19)(H,15,16)(H,17,18)
InChIKeyCHTZSGMKDJFPCB-UHFFFAOYSA-N
XLogP1.16
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(butanoylamino)-N,3-dimethylbenzamide
CID 61216786
4-(4-hydroxypentanoylamino)-N,3-dimethylbenzamide
CID 79204777
5-[2-methyl-5-(methylcarbamoyl)anilino]-5-oxopentanoic acid
CID 60941385
4-[3-(cyclopropylamino)propanoylamino]-N,3-dimethylbenzamide
CID 60868168
4-(4-carboxybutanoylamino)-3-methylbenzoic acid
CID 2223782
4-(4-chloro-2-methylanilino)-4-oxobutanoic acid
CID 731480
4-[[2-(cyclopropylmethylamino)acetyl]amino]-N,3-dimethylbenzamide
CID 60868336
4-[[2-methyl-4-(methylcarbamoyl)phenyl]sulfamoyl]butanoic acid
CID 43699845
4-(2,2-dimethylpropanoylamino)-N,3-dimethylbenzamide
CID 61215739
4-(3-aminopropanoylamino)-N-ethyl-3-methylbenzamide
CID 54862801
N-ethyl-3-methyl-4-[[2-(methylamino)acetyl]amino]benzamide;hydrochloride
CID 119714183
3-(5-hydroxypentanoylamino)-N,4-dimethylbenzamide
CID 79199583

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-4-(methylcarbamoyl)anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-methyl-4-(methylcarbamoyl)anilino]-4-oxobutanoic acid (CID 54868212) is 4-[2-methyl-4-(methylcarbamoyl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-methyl-4-(methylcarbamoyl)anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-methyl-4-(methylcarbamoyl)anilino]-4-oxobutanoic acid is CNC(=O)c1ccc(NC(=O)CCC(=O)O)c(C)c1.
What is the InChIKey of 4-[2-methyl-4-(methylcarbamoyl)anilino]-4-oxobutanoic acid?
The InChIKey is CHTZSGMKDJFPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-8-7-9(13(19)14-2)3-4-10(8)15-11(16)5-6-12(17)18/h3-4,7H,5-6H2,1-2H3,(H,14,19)(H,15,16)(H,17,18).
What are the key properties of 4-[2-methyl-4-(methylcarbamoyl)anilino]-4-oxobutanoic acid?
4-[2-methyl-4-(methylcarbamoyl)anilino]-4-oxobutanoic acid has a molecular weight of 264.28 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-4-(methylcarbamoyl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 54868212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).