4-[2-(diethylcarbamoyl)anilino]-2,2-diethyl-4-oxobutanoic acid

C19H28N2O4 — CID 47704268

IUPAC4-[2-(diethylcarbamoyl)anilino]-2,2-diethyl-4-oxobutanoic acid
SMILESCCN(CC)C(=O)c1ccccc1NC(=O)CC(CC)(CC)C(=O)O
InChIInChI=1S/C19H28N2O4/c1-5-19(6-2,18(24)25)13-16(22)20-15-12-10-9-11-14(15)17(23)21(7-3)8-4/h9-12H,5-8,13H2,1-4H3,(H,20,22)(H,24,25)
InChIKeyTYGYNLDVGVTJGW-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.39
Rot. Bonds9

About 4-[2-(diethylcarbamoyl)anilino]-2,2-diethyl-4-oxobutanoic acid

4-[2-(diethylcarbamoyl)anilino]-2,2-diethyl-4-oxobutanoic acid (PubChem CID 47704268) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 4-[2-(diethylcarbamoyl)anilino]-2,2-diethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(diethylcarbamoyl)anilino]-2,2-diethyl-4-oxobutanoic acid
PubChem CID47704268
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name4-[2-(diethylcarbamoyl)anilino]-2,2-diethyl-4-oxobutanoic acid
SMILESCCN(CC)C(=O)c1ccccc1NC(=O)CC(CC)(CC)C(=O)O
InChIInChI=1S/C19H28N2O4/c1-5-19(6-2,18(24)25)13-16(22)20-15-12-10-9-11-14(15)17(23)21(7-3)8-4/h9-12H,5-8,13H2,1-4H3,(H,20,22)(H,24,25)
InChIKeyTYGYNLDVGVTJGW-UHFFFAOYSA-N
XLogP3.39
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-benzylsulfanylacetyl)amino]-N,N-diethylbenzamide
CID 2985073
2,2-diethyl-4-[(2-methyl-3-pyridinyl)amino]-4-oxobutanoic acid
CID 79041968
2,2-diethyl-4-(2-ethylsulfanylanilino)-4-oxobutanoic acid
CID 60933601
1-[2-[2-(diethylcarbamoyl)anilino]-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 47704266
2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N,N-diethylbenzamide
CID 86835516
N,N-diethyl-2-(3-propan-2-yloxypropanoylamino)benzamide
CID 86835537
N,N-diethyl-2-[[2-(2-methoxyphenyl)acetyl]amino]benzamide
CID 86835472
N,N-diethyl-2-(1,2,2-tricyanoethenylamino)benzamide
CID 168609753
N,N-diethyl-2-[[2-(2-methoxyethylamino)acetyl]amino]benzamide;hydrochloride
CID 119746610
N,N-diethyl-2-(propylamino)benzamide
CID 62171276
N,N-diethyl-2-formamidobenzamide
CID 168652158
N,N-diethyl-2-[(4-fluorobenzoyl)amino]benzamide
CID 6458358

Frequently Asked Questions

What is the IUPAC name of 4-[2-(diethylcarbamoyl)anilino]-2,2-diethyl-4-oxobutanoic acid?
The IUPAC name of 4-[2-(diethylcarbamoyl)anilino]-2,2-diethyl-4-oxobutanoic acid (CID 47704268) is 4-[2-(diethylcarbamoyl)anilino]-2,2-diethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(diethylcarbamoyl)anilino]-2,2-diethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(diethylcarbamoyl)anilino]-2,2-diethyl-4-oxobutanoic acid is CCN(CC)C(=O)c1ccccc1NC(=O)CC(CC)(CC)C(=O)O.
What is the InChIKey of 4-[2-(diethylcarbamoyl)anilino]-2,2-diethyl-4-oxobutanoic acid?
The InChIKey is TYGYNLDVGVTJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-5-19(6-2,18(24)25)13-16(22)20-15-12-10-9-11-14(15)17(23)21(7-3)8-4/h9-12H,5-8,13H2,1-4H3,(H,20,22)(H,24,25).
What are the key properties of 4-[2-(diethylcarbamoyl)anilino]-2,2-diethyl-4-oxobutanoic acid?
4-[2-(diethylcarbamoyl)anilino]-2,2-diethyl-4-oxobutanoic acid has a molecular weight of 348.44 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylcarbamoyl)anilino]-2,2-diethyl-4-oxobutanoic acid is sourced from PubChem (CID 47704268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).