4-[4-(diethylamino)anilino]-4-oxobutanoic acid

C14H20N2O3 — CID 722023

IUPAC4-[4-(diethylamino)anilino]-4-oxobutanoic acid
SMILESCCN(CC)c1ccc(NC(=O)CCC(=O)O)cc1
InChIInChI=1S/C14H20N2O3/c1-3-16(4-2)12-7-5-11(6-8-12)15-13(17)9-10-14(18)19/h5-8H,3-4,9-10H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyCLGWWVVISUVIDC-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.34
Rot. Bonds7

About 4-[4-(diethylamino)anilino]-4-oxobutanoic acid

4-[4-(diethylamino)anilino]-4-oxobutanoic acid (PubChem CID 722023) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-[4-(diethylamino)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(diethylamino)anilino]-4-oxobutanoic acid
PubChem CID722023
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name4-[4-(diethylamino)anilino]-4-oxobutanoic acid
SMILESCCN(CC)c1ccc(NC(=O)CCC(=O)O)cc1
InChIInChI=1S/C14H20N2O3/c1-3-16(4-2)12-7-5-11(6-8-12)15-13(17)9-10-14(18)19/h5-8H,3-4,9-10H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyCLGWWVVISUVIDC-UHFFFAOYSA-N
XLogP2.34
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-[4-(diethylamino)anilino]-3-oxopropanoic acid
CID 62230045
N-[4-(diethylamino)phenyl]undecanamide
CID 4594726
N-[4-(diethylamino)phenyl]-N'-hydroxyoctanediamide
CID 166628013
N-[4-(diethylamino)phenyl]dodecanamide;hydrochloride
CID 54599918
5-bromo-N-[4-(diethylamino)phenyl]pentanamide
CID 107907428
N-(4-acetamidophenyl)-N'-[4-(diethylamino)phenyl]propanediamide
CID 108956266
4-[4-[4-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid
CID 18877617
2-[4-(diethylamino)anilino]-N-[4-(diethylamino)phenyl]acetamide
CID 109010373
N-[4-(diethylamino)phenyl]-2-(ethylamino)acetamide
CID 60641172
5-[4-(diethylamino)anilino]pentanoic acid
CID 63180274
2-[4-(diethylamino)anilino]-N-phenylacetamide
CID 70365941
3-[4-(diethylamino)-N-propylanilino]propanoic acid
CID 82317732

Frequently Asked Questions

What is the IUPAC name of 4-[4-(diethylamino)anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(diethylamino)anilino]-4-oxobutanoic acid (CID 722023) is 4-[4-(diethylamino)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(diethylamino)anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(diethylamino)anilino]-4-oxobutanoic acid is CCN(CC)c1ccc(NC(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[4-(diethylamino)anilino]-4-oxobutanoic acid?
The InChIKey is CLGWWVVISUVIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-3-16(4-2)12-7-5-11(6-8-12)15-13(17)9-10-14(18)19/h5-8H,3-4,9-10H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 4-[4-(diethylamino)anilino]-4-oxobutanoic acid?
4-[4-(diethylamino)anilino]-4-oxobutanoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(diethylamino)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 722023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).