[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl] benzoate

C20H23NO3 — CID 171353858

IUPAC[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl] benzoate
SMILESCc1ccccc1C(OC(=O)c1ccccc1)C(=O)NC(C)(C)C
InChIInChI=1S/C20H23NO3/c1-14-10-8-9-13-16(14)17(18(22)21-20(2,3)4)24-19(23)15-11-6-5-7-12-15/h5-13,17H,1-4H3,(H,21,22)
InChIKeyFNIXKMHKFHPPCC-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.81
Rot. Bonds4

About [2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl] benzoate

[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl] benzoate (PubChem CID 171353858) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is [2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl] benzoate
PubChem CID171353858
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl] benzoate
SMILESCc1ccccc1C(OC(=O)c1ccccc1)C(=O)NC(C)(C)C
InChIInChI=1S/C20H23NO3/c1-14-10-8-9-13-16(14)17(18(22)21-20(2,3)4)24-19(23)15-11-6-5-7-12-15/h5-13,17H,1-4H3,(H,21,22)
InChIKeyFNIXKMHKFHPPCC-UHFFFAOYSA-N
XLogP3.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl] benzoate?
The IUPAC name of [2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl] benzoate (CID 171353858) is [2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl] benzoate.
What is the SMILES notation for [2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl] benzoate?
The canonical SMILES for [2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl] benzoate is Cc1ccccc1C(OC(=O)c1ccccc1)C(=O)NC(C)(C)C.
What is the InChIKey of [2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl] benzoate?
The InChIKey is FNIXKMHKFHPPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-14-10-8-9-13-16(14)17(18(22)21-20(2,3)4)24-19(23)15-11-6-5-7-12-15/h5-13,17H,1-4H3,(H,21,22).
What are the key properties of [2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl] benzoate?
[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl] benzoate has a molecular weight of 325.41 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl] benzoate is sourced from PubChem (CID 171353858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).