[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate

C20H21FN2O4 — CID 2388395

IUPAC[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESCN(C)c1ccc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H21FN2O4/c1-23(2)17-9-7-16(8-10-17)22-19(25)13-27-20(26)12-11-18(24)14-3-5-15(21)6-4-14/h3-10H,11-13H2,1-2H3,(H,22,25)
InChIKeyPHLALYHRDFBJBW-UHFFFAOYSA-N
MW372.40 g/mol
LogP3.04
Rot. Bonds8

About [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate

[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate (PubChem CID 2388395) has the molecular formula C20H21FN2O4 and a molecular weight of 372.40 g/mol. Its IUPAC name is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
PubChem CID2388395
Molecular FormulaC20H21FN2O4
Molecular Weight372.40 g/mol
Exact Mass372.15
IUPAC Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESCN(C)c1ccc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H21FN2O4/c1-23(2)17-9-7-16(8-10-17)22-19(25)13-27-20(26)12-11-18(24)14-3-5-15(21)6-4-14/h3-10H,11-13H2,1-2H3,(H,22,25)
InChIKeyPHLALYHRDFBJBW-UHFFFAOYSA-N
XLogP3.04
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-Methylsulfanylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2368139
[2-(4-Acetylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2380175
[2-(4-Carbamoylanilino)-2-oxoethyl] 3-cyclohexylpropanoate
CID 2416940
[2-[4-(Dimethylcarbamoyl)anilino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 4795120
[2-(4-Acetamido-2-fluorophenyl)-2-oxoethyl] cyclohexanecarboxylate
CID 8220578
[2-(4-Morpholin-4-ylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2417658
[2-(2,4-Difluoroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2432465
[2-[4-[Ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2434380
[2-(4-Acetamidoanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621873
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 4039919
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 4131649
[2-(4-Acetylanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4782001

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate (CID 2388395) is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate.
What is the SMILES notation for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The canonical SMILES for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate is CN(C)c1ccc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The InChIKey is PHLALYHRDFBJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4/c1-23(2)17-9-7-16(8-10-17)22-19(25)13-27-20(26)12-11-18(24)14-3-5-15(21)6-4-14/h3-10H,11-13H2,1-2H3,(H,22,25).
What are the key properties of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate has a molecular weight of 372.40 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 2388395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).