[2-(tert-butylamino)-2-oxo-1-phenylethyl] 2,6-dimethylbenzoate

C21H25NO3 — CID 171355416

IUPAC[2-(tert-butylamino)-2-oxo-1-phenylethyl] 2,6-dimethylbenzoate
SMILESCc1cccc(C)c1C(=O)OC(C(=O)NC(C)(C)C)c1ccccc1
InChIInChI=1S/C21H25NO3/c1-14-10-9-11-15(2)17(14)20(24)25-18(16-12-7-6-8-13-16)19(23)22-21(3,4)5/h6-13,18H,1-5H3,(H,22,23)
InChIKeyYEXPOLYJSYLWKQ-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.12
Rot. Bonds4

About [2-(tert-butylamino)-2-oxo-1-phenylethyl] 2,6-dimethylbenzoate

[2-(tert-butylamino)-2-oxo-1-phenylethyl] 2,6-dimethylbenzoate (PubChem CID 171355416) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxo-1-phenylethyl] 2,6-dimethylbenzoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxo-1-phenylethyl] 2,6-dimethylbenzoate
PubChem CID171355416
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name[2-(tert-butylamino)-2-oxo-1-phenylethyl] 2,6-dimethylbenzoate
SMILESCc1cccc(C)c1C(=O)OC(C(=O)NC(C)(C)C)c1ccccc1
InChIInChI=1S/C21H25NO3/c1-14-10-9-11-15(2)17(14)20(24)25-18(16-12-7-6-8-13-16)19(23)22-21(3,4)5/h6-13,18H,1-5H3,(H,22,23)
InChIKeyYEXPOLYJSYLWKQ-UHFFFAOYSA-N
XLogP4.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxo-1-phenylethyl] 2,6-dimethylbenzoate?
The IUPAC name of [2-(tert-butylamino)-2-oxo-1-phenylethyl] 2,6-dimethylbenzoate (CID 171355416) is [2-(tert-butylamino)-2-oxo-1-phenylethyl] 2,6-dimethylbenzoate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxo-1-phenylethyl] 2,6-dimethylbenzoate?
The canonical SMILES for [2-(tert-butylamino)-2-oxo-1-phenylethyl] 2,6-dimethylbenzoate is Cc1cccc(C)c1C(=O)OC(C(=O)NC(C)(C)C)c1ccccc1.
What is the InChIKey of [2-(tert-butylamino)-2-oxo-1-phenylethyl] 2,6-dimethylbenzoate?
The InChIKey is YEXPOLYJSYLWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-14-10-9-11-15(2)17(14)20(24)25-18(16-12-7-6-8-13-16)19(23)22-21(3,4)5/h6-13,18H,1-5H3,(H,22,23).
What are the key properties of [2-(tert-butylamino)-2-oxo-1-phenylethyl] 2,6-dimethylbenzoate?
[2-(tert-butylamino)-2-oxo-1-phenylethyl] 2,6-dimethylbenzoate has a molecular weight of 339.44 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxo-1-phenylethyl] 2,6-dimethylbenzoate is sourced from PubChem (CID 171355416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).