[2-(tert-butylamino)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate

C21H23NO4 — CID 5032983

IUPAC[2-(tert-butylamino)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
SMILESCc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C21H23NO4/c1-14-9-11-15(12-10-14)19(24)16-7-5-6-8-17(16)20(25)26-13-18(23)22-21(2,3)4/h5-12H,13H2,1-4H3,(H,22,23)
InChIKeyPAFWWUXBXORWKF-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.30
Rot. Bonds5

About [2-(tert-butylamino)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate

[2-(tert-butylamino)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate (PubChem CID 5032983) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
PubChem CID5032983
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
SMILESCc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C21H23NO4/c1-14-9-11-15(12-10-14)19(24)16-7-5-6-8-17(16)20(25)26-13-18(23)22-21(2,3)4/h5-12H,13H2,1-4H3,(H,22,23)
InChIKeyPAFWWUXBXORWKF-UHFFFAOYSA-N
XLogP3.30
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate (CID 5032983) is [2-(tert-butylamino)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate is Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NC(C)(C)C)cc1.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate?
The InChIKey is PAFWWUXBXORWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-14-9-11-15(12-10-14)19(24)16-7-5-6-8-17(16)20(25)26-13-18(23)22-21(2,3)4/h5-12H,13H2,1-4H3,(H,22,23).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate?
[2-(tert-butylamino)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate has a molecular weight of 353.42 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate is sourced from PubChem (CID 5032983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).