[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-propan-2-yloxybenzoate

C21H25NO4 — CID 2112543

IUPAC[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-propan-2-yloxybenzoate
SMILESCC(C)Oc1ccc(C(=O)OCC(=O)Nc2ccccc2C(C)C)cc1
InChIInChI=1S/C21H25NO4/c1-14(2)18-7-5-6-8-19(18)22-20(23)13-25-21(24)16-9-11-17(12-10-16)26-15(3)4/h5-12,14-15H,13H2,1-4H3,(H,22,23)
InChIKeyGENMMVHVAMTRQM-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.39
Rot. Bonds7

About [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-propan-2-yloxybenzoate

[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-propan-2-yloxybenzoate (PubChem CID 2112543) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-propan-2-yloxybenzoate
PubChem CID2112543
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-propan-2-yloxybenzoate
SMILESCC(C)Oc1ccc(C(=O)OCC(=O)Nc2ccccc2C(C)C)cc1
InChIInChI=1S/C21H25NO4/c1-14(2)18-7-5-6-8-19(18)22-20(23)13-25-21(24)16-9-11-17(12-10-16)26-15(3)4/h5-12,14-15H,13H2,1-4H3,(H,22,23)
InChIKeyGENMMVHVAMTRQM-UHFFFAOYSA-N
XLogP4.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193491
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-butoxybenzoate
CID 8863539
[2-(2-benzoylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7210429
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501340
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-hexoxybenzoate
CID 7574753
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2S)-2-phenoxypropanoate
CID 2385789
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16538998
[2-oxo-2-(2-propan-2-ylanilino)ethyl] pyridine-3-carboxylate
CID 1088668
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580291
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-amino-3-nitrobenzoate
CID 3255017
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193277
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(trifluoromethyl)benzoate
CID 7506590

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-propan-2-yloxybenzoate?
The IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-propan-2-yloxybenzoate (CID 2112543) is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-propan-2-yloxybenzoate.
What is the SMILES notation for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-propan-2-yloxybenzoate?
The canonical SMILES for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-propan-2-yloxybenzoate is CC(C)Oc1ccc(C(=O)OCC(=O)Nc2ccccc2C(C)C)cc1.
What is the InChIKey of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-propan-2-yloxybenzoate?
The InChIKey is GENMMVHVAMTRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-14(2)18-7-5-6-8-19(18)22-20(23)13-25-21(24)16-9-11-17(12-10-16)26-15(3)4/h5-12,14-15H,13H2,1-4H3,(H,22,23).
What are the key properties of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-propan-2-yloxybenzoate?
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-propan-2-yloxybenzoate has a molecular weight of 355.43 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-propan-2-yloxybenzoate is sourced from PubChem (CID 2112543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).