3-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoic acid

C19H21NO3 — CID 3101192

IUPAC3-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoic acid
SMILESCc1ccc(C)c(NC(=O)C(CC(=O)O)Cc2ccccc2)c1
InChIInChI=1S/C19H21NO3/c1-13-8-9-14(2)17(10-13)20-19(23)16(12-18(21)22)11-15-6-4-3-5-7-15/h3-10,16H,11-12H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyLJSSAUPUMWBCOY-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.58
Rot. Bonds6

About 3-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoic acid

3-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoic acid (PubChem CID 3101192) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoic acid
PubChem CID3101192
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name3-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoic acid
SMILESCc1ccc(C)c(NC(=O)C(CC(=O)O)Cc2ccccc2)c1
InChIInChI=1S/C19H21NO3/c1-13-8-9-14(2)17(10-13)20-19(23)16(12-18(21)22)11-15-6-4-3-5-7-15/h3-10,16H,11-12H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyLJSSAUPUMWBCOY-UHFFFAOYSA-N
XLogP3.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoic acid?
The IUPAC name of 3-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoic acid (CID 3101192) is 3-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 3-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoic acid?
The canonical SMILES for 3-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoic acid is Cc1ccc(C)c(NC(=O)C(CC(=O)O)Cc2ccccc2)c1.
What is the InChIKey of 3-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoic acid?
The InChIKey is LJSSAUPUMWBCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-13-8-9-14(2)17(10-13)20-19(23)16(12-18(21)22)11-15-6-4-3-5-7-15/h3-10,16H,11-12H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of 3-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoic acid?
3-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoic acid has a molecular weight of 311.38 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 3101192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).