4-(3-carbamoyl-4-methylanilino)-2,2-diethyl-4-oxobutanoic acid

C16H22N2O4 — CID 119109709

IUPAC4-(3-carbamoyl-4-methylanilino)-2,2-diethyl-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)Nc1ccc(C)c(C(N)=O)c1)C(=O)O
InChIInChI=1S/C16H22N2O4/c1-4-16(5-2,15(21)22)9-13(19)18-11-7-6-10(3)12(8-11)14(17)20/h6-8H,4-5,9H2,1-3H3,(H2,17,20)(H,18,19)(H,21,22)
InChIKeyPYWKEAYSVFPSCZ-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.31
Rot. Bonds7

About 4-(3-carbamoyl-4-methylanilino)-2,2-diethyl-4-oxobutanoic acid

4-(3-carbamoyl-4-methylanilino)-2,2-diethyl-4-oxobutanoic acid (PubChem CID 119109709) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 4-(3-carbamoyl-4-methylanilino)-2,2-diethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-carbamoyl-4-methylanilino)-2,2-diethyl-4-oxobutanoic acid
PubChem CID119109709
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name4-(3-carbamoyl-4-methylanilino)-2,2-diethyl-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)Nc1ccc(C)c(C(N)=O)c1)C(=O)O
InChIInChI=1S/C16H22N2O4/c1-4-16(5-2,15(21)22)9-13(19)18-11-7-6-10(3)12(8-11)14(17)20/h6-8H,4-5,9H2,1-3H3,(H2,17,20)(H,18,19)(H,21,22)
InChIKeyPYWKEAYSVFPSCZ-UHFFFAOYSA-N
XLogP2.31
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-(3-carbamoyl-4-methylanilino)-2,2-diethyl-4-oxobutanoic acid 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

4-(3-bromo-4-fluoroanilino)-2,2-diethyl-4-oxobutanoic acid
CID 115663074
5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-methylbenzoic acid
CID 115432532
4-(4-bromo-3-methoxyanilino)-2,2-diethyl-4-oxobutanoic acid
CID 79451102
2,2-diethyl-4-(2-methyl-5-methylsulfonylanilino)-4-oxobutanoic acid
CID 41391421
5-(2-aminopentanoylamino)-2-methylbenzamide;hydrochloride
CID 119316574
5-[[2-(ethylamino)acetyl]amino]-2-methylbenzoic acid
CID 63653512
2,2-diethyl-4-[3-(2-fluoroethoxy)anilino]-4-oxobutanoic acid
CID 119163768
4-(3-hydroxy-4-methylanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 107699577
4-[(4,6-dimethyl-2-pyridinyl)amino]-2,2-diethyl-4-oxobutanoic acid
CID 114931869
2-methyl-5-[[(2S,3R)-3-methylpentan-2-yl]amino]benzamide
CID 99821199
2-methyl-5-[[(2R,3R)-3-methylpentan-2-yl]amino]benzamide
CID 99821197
2-methyl-5-[(2-phenylacetyl)amino]benzoic acid
CID 63652253

Frequently Asked Questions

What is the IUPAC name of 4-(3-carbamoyl-4-methylanilino)-2,2-diethyl-4-oxobutanoic acid?
The IUPAC name of 4-(3-carbamoyl-4-methylanilino)-2,2-diethyl-4-oxobutanoic acid (CID 119109709) is 4-(3-carbamoyl-4-methylanilino)-2,2-diethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-carbamoyl-4-methylanilino)-2,2-diethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(3-carbamoyl-4-methylanilino)-2,2-diethyl-4-oxobutanoic acid is CCC(CC)(CC(=O)Nc1ccc(C)c(C(N)=O)c1)C(=O)O.
What is the InChIKey of 4-(3-carbamoyl-4-methylanilino)-2,2-diethyl-4-oxobutanoic acid?
The InChIKey is PYWKEAYSVFPSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-4-16(5-2,15(21)22)9-13(19)18-11-7-6-10(3)12(8-11)14(17)20/h6-8H,4-5,9H2,1-3H3,(H2,17,20)(H,18,19)(H,21,22).
What are the key properties of 4-(3-carbamoyl-4-methylanilino)-2,2-diethyl-4-oxobutanoic acid?
4-(3-carbamoyl-4-methylanilino)-2,2-diethyl-4-oxobutanoic acid has a molecular weight of 306.36 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carbamoyl-4-methylanilino)-2,2-diethyl-4-oxobutanoic acid is sourced from PubChem (CID 119109709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).