[2-(3,4-dimethylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate

C20H23NO3 — CID 46860570

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(C(C)C)cc2)cc1C
InChIInChI=1S/C20H23NO3/c1-13(2)16-6-8-17(9-7-16)20(23)24-12-19(22)21-18-10-5-14(3)15(4)11-18/h5-11,13H,12H2,1-4H3,(H,21,22)
InChIKeyFZDBIRZRFMJFBK-UHFFFAOYSA-N
MW325.41 g/mol
LogP4.22
Rot. Bonds5

About [2-(3,4-dimethylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate

[2-(3,4-dimethylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate (PubChem CID 46860570) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
PubChem CID46860570
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(C(C)C)cc2)cc1C
InChIInChI=1S/C20H23NO3/c1-13(2)16-6-8-17(9-7-16)20(23)24-12-19(22)21-18-10-5-14(3)15(4)11-18/h5-11,13H,12H2,1-4H3,(H,21,22)
InChIKeyFZDBIRZRFMJFBK-UHFFFAOYSA-N
XLogP4.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3,4-dichloroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 2356788
[2-(3,4-dimethylanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7980738
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969377
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 9019884
3-O-[2-(3,4-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860616
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 4-phenoxybenzoate
CID 7859725
ethyl 4-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 7128264
ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate
CID 108954393
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582184
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628663
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2615177
[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 46860573

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate (CID 46860570) is [2-(3,4-dimethylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate is Cc1ccc(NC(=O)COC(=O)c2ccc(C(C)C)cc2)cc1C.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate?
The InChIKey is FZDBIRZRFMJFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-13(2)16-6-8-17(9-7-16)20(23)24-12-19(22)21-18-10-5-14(3)15(4)11-18/h5-11,13H,12H2,1-4H3,(H,21,22).
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate?
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate has a molecular weight of 325.41 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate is sourced from PubChem (CID 46860570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).