[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,3-dimethylbenzoate

C20H23NO3 — CID 7765240

IUPAC[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,3-dimethylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2ccc(C(C)C)cc2)c1C
InChIInChI=1S/C20H23NO3/c1-13(2)16-8-10-17(11-9-16)21-19(22)12-24-20(23)18-7-5-6-14(3)15(18)4/h5-11,13H,12H2,1-4H3,(H,21,22)
InChIKeyIHNXFGAVSSIKCV-UHFFFAOYSA-N
MW325.41 g/mol
LogP4.22
Rot. Bonds5

About [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,3-dimethylbenzoate

[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,3-dimethylbenzoate (PubChem CID 7765240) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,3-dimethylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,3-dimethylbenzoate
PubChem CID7765240
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,3-dimethylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2ccc(C(C)C)cc2)c1C
InChIInChI=1S/C20H23NO3/c1-13(2)16-8-10-17(11-9-16)21-19(22)12-24-20(23)18-7-5-6-14(3)15(18)4/h5-11,13H,12H2,1-4H3,(H,21,22)
InChIKeyIHNXFGAVSSIKCV-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-(4-cyanoanilino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 2572483
[2-(4-butylanilino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 2390832
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-phenoxybenzoate
CID 7760857
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-methoxynaphthalene-2-carboxylate
CID 7766908
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7968232
[2-(4-methylanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578244
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066622
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2,3-dimethylbenzoate
CID 2572351
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,3-dimethylbenzoate
CID 2545119
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 46860570
[2-(4-tert-butylanilino)-2-oxoethyl] 2-methylbenzoate
CID 7718013
[2-(4-acetylanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578372

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,3-dimethylbenzoate?
The IUPAC name of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,3-dimethylbenzoate (CID 7765240) is [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,3-dimethylbenzoate.
What is the SMILES notation for [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,3-dimethylbenzoate?
The canonical SMILES for [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,3-dimethylbenzoate is Cc1cccc(C(=O)OCC(=O)Nc2ccc(C(C)C)cc2)c1C.
What is the InChIKey of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,3-dimethylbenzoate?
The InChIKey is IHNXFGAVSSIKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-13(2)16-8-10-17(11-9-16)21-19(22)12-24-20(23)18-7-5-6-14(3)15(18)4/h5-11,13H,12H2,1-4H3,(H,21,22).
What are the key properties of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,3-dimethylbenzoate?
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,3-dimethylbenzoate 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-oxo-2-(4-propan-2-ylanilino)ethyl] 2,3-dimethylbenzoate is sourced from PubChem (CID 7765240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).