[2-(3,4-dimethylanilino)-2-oxoethyl] 3-[4-(dimethylamino)phenyl]propanoate

C21H26N2O3 — CID 8003560

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] 3-[4-(dimethylamino)phenyl]propanoate
SMILESCc1ccc(NC(=O)COC(=O)CCc2ccc(N(C)C)cc2)cc1C
InChIInChI=1S/C21H26N2O3/c1-15-5-9-18(13-16(15)2)22-20(24)14-26-21(25)12-8-17-6-10-19(11-7-17)23(3)4/h5-7,9-11,13H,8,12,14H2,1-4H3,(H,22,24)
InChIKeyGMEIRTPJNPXTTK-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.48
Rot. Bonds7

About [2-(3,4-dimethylanilino)-2-oxoethyl] 3-[4-(dimethylamino)phenyl]propanoate

[2-(3,4-dimethylanilino)-2-oxoethyl] 3-[4-(dimethylamino)phenyl]propanoate (PubChem CID 8003560) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] 3-[4-(dimethylamino)phenyl]propanoate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] 3-[4-(dimethylamino)phenyl]propanoate
PubChem CID8003560
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] 3-[4-(dimethylamino)phenyl]propanoate
SMILESCc1ccc(NC(=O)COC(=O)CCc2ccc(N(C)C)cc2)cc1C
InChIInChI=1S/C21H26N2O3/c1-15-5-9-18(13-16(15)2)22-20(24)14-26-21(25)12-8-17-6-10-19(11-7-17)23(3)4/h5-7,9-11,13H,8,12,14H2,1-4H3,(H,22,24)
InChIKeyGMEIRTPJNPXTTK-UHFFFAOYSA-N
XLogP3.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,4-dimethylanilino)-4-oxobutanoate
CID 17260934
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate
CID 7227164
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 7841895
[2-[4-methyl-3-(methylsulfamoyl)anilino]-2-oxoethyl] 3-phenylpropanoate
CID 9016360
1-[4-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)urea
CID 5096263
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519085
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750926
N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-4-(3,4-dimethylphenyl)butanamide
CID 110606172
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46602698
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(3-methylphenyl)acetate
CID 71822771
3-[4-[[2-(3,4-dimethylphenoxy)acetyl]amino]phenyl]-N,N-dimethylpropanamide
CID 46760396
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7148813

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 3-[4-(dimethylamino)phenyl]propanoate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 3-[4-(dimethylamino)phenyl]propanoate (CID 8003560) is [2-(3,4-dimethylanilino)-2-oxoethyl] 3-[4-(dimethylamino)phenyl]propanoate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] 3-[4-(dimethylamino)phenyl]propanoate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] 3-[4-(dimethylamino)phenyl]propanoate is Cc1ccc(NC(=O)COC(=O)CCc2ccc(N(C)C)cc2)cc1C.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] 3-[4-(dimethylamino)phenyl]propanoate?
The InChIKey is GMEIRTPJNPXTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-15-5-9-18(13-16(15)2)22-20(24)14-26-21(25)12-8-17-6-10-19(11-7-17)23(3)4/h5-7,9-11,13H,8,12,14H2,1-4H3,(H,22,24).
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] 3-[4-(dimethylamino)phenyl]propanoate?
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-[4-(dimethylamino)phenyl]propanoate has a molecular weight of 354.45 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] 3-[4-(dimethylamino)phenyl]propanoate is sourced from PubChem (CID 8003560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).