[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate

C20H24N2O3S — CID 55315696

IUPAC[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
SMILESCC(OC(=O)CCSc1ccccc1)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C20H24N2O3S/c1-15(20(24)21-16-9-11-17(12-10-16)22(2)3)25-19(23)13-14-26-18-7-5-4-6-8-18/h4-12,15H,13-14H2,1-3H3,(H,21,24)
InChIKeyQVFKUVLIQYOFAC-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.81
Rot. Bonds8

About [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate

[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate (PubChem CID 55315696) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
PubChem CID55315696
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
SMILESCC(OC(=O)CCSc1ccccc1)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C20H24N2O3S/c1-15(20(24)21-16-9-11-17(12-10-16)22(2)3)25-19(23)13-14-26-18-7-5-4-6-8-18/h4-12,15H,13-14H2,1-3H3,(H,21,24)
InChIKeyQVFKUVLIQYOFAC-UHFFFAOYSA-N
XLogP3.81
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.81
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

[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 7843476
N-[4-(dimethylamino)phenyl]-2-methyl-3-phenylsulfanylpropanamide
CID 86933345
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191769
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 8821484
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8855692
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 8821513
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 7843622
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 2083836
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 9139859
[(2S)-1-anilino-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 9139840
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate
CID 42968708
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 55359013

Frequently Asked Questions

What is the IUPAC name of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate?
The IUPAC name of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate (CID 55315696) is [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate.
What is the SMILES notation for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate?
The canonical SMILES for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate is CC(OC(=O)CCSc1ccccc1)C(=O)Nc1ccc(N(C)C)cc1.
What is the InChIKey of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate?
The InChIKey is QVFKUVLIQYOFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-15(20(24)21-16-9-11-17(12-10-16)22(2)3)25-19(23)13-14-26-18-7-5-4-6-8-18/h4-12,15H,13-14H2,1-3H3,(H,21,24).
What are the key properties of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate?
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate has a molecular weight of 372.49 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate is sourced from PubChem (CID 55315696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).