[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl] benzoate

C21H25NO3 — CID 171349881

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

About [2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl] benzoate

[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl] benzoate (PubChem CID 171349881) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is [2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl] benzoate
PubChem CID171349881
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl] benzoate
SMILESCc1cccc(C)c1C(OC(=O)c1ccccc1)C(=O)NC(C)(C)C
InChIInChI=1S/C21H25NO3/c1-14-10-9-11-15(2)17(14)18(19(23)22-21(3,4)5)25-20(24)16-12-7-6-8-13-16/h6-13,18H,1-5H3,(H,22,23)
InChIKeyXBJNUBVSFAPNST-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

Analyze [2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl] benzoate?
The IUPAC name of [2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl] benzoate (CID 171349881) is [2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl] benzoate.
What is the SMILES notation for [2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl] benzoate?
The canonical SMILES for [2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl] benzoate is Cc1cccc(C)c1C(OC(=O)c1ccccc1)C(=O)NC(C)(C)C.
What is the InChIKey of [2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl] benzoate?
The InChIKey is XBJNUBVSFAPNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-14-10-9-11-15(2)17(14)18(19(23)22-21(3,4)5)25-20(24)16-12-7-6-8-13-16/h6-13,18H,1-5H3,(H,22,23).
What are the key properties of [2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl] benzoate?
[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl] benzoate 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)-1-(2,6-dimethylphenyl)-2-oxoethyl] benzoate is sourced from PubChem (CID 171349881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).