4-(3-ethylanilino)-4-oxobutanoic acid

C12H15NO3 — CID 888006

IUPAC4-(3-ethylanilino)-4-oxobutanoic acid
SMILESCCc1cccc(NC(=O)CCC(=O)O)c1
InChIInChI=1S/C12H15NO3/c1-2-9-4-3-5-10(8-9)13-11(14)6-7-12(15)16/h3-5,8H,2,6-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyIZJIRCVZHFGXPI-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.05
Rot. Bonds5

About 4-(3-ethylanilino)-4-oxobutanoic acid

4-(3-ethylanilino)-4-oxobutanoic acid (PubChem CID 888006) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4-(3-ethylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-ethylanilino)-4-oxobutanoic acid
PubChem CID888006
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name4-(3-ethylanilino)-4-oxobutanoic acid
SMILESCCc1cccc(NC(=O)CCC(=O)O)c1
InChIInChI=1S/C12H15NO3/c1-2-9-4-3-5-10(8-9)13-11(14)6-7-12(15)16/h3-5,8H,2,6-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyIZJIRCVZHFGXPI-UHFFFAOYSA-N
XLogP2.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylanilino)-4-oxobutanoic acid?
The IUPAC name of 4-(3-ethylanilino)-4-oxobutanoic acid (CID 888006) is 4-(3-ethylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-ethylanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(3-ethylanilino)-4-oxobutanoic acid is CCc1cccc(NC(=O)CCC(=O)O)c1.
What is the InChIKey of 4-(3-ethylanilino)-4-oxobutanoic acid?
The InChIKey is IZJIRCVZHFGXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-2-9-4-3-5-10(8-9)13-11(14)6-7-12(15)16/h3-5,8H,2,6-7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-(3-ethylanilino)-4-oxobutanoic acid?
4-(3-ethylanilino)-4-oxobutanoic acid has a molecular weight of 221.26 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 888006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).