ethyl 2-[4-[(4-tert-butylbenzoyl)amino]phenyl]acetate

C21H25NO3 — CID 894520

IUPACethyl 2-[4-[(4-tert-butylbenzoyl)amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H25NO3/c1-5-25-19(23)14-15-6-12-18(13-7-15)22-20(24)16-8-10-17(11-9-16)21(2,3)4/h6-13H,5,14H2,1-4H3,(H,22,24)
InChIKeyGYLLFXLZMJOPSH-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.34
Rot. Bonds5

About ethyl 2-[4-[(4-tert-butylbenzoyl)amino]phenyl]acetate

ethyl 2-[4-[(4-tert-butylbenzoyl)amino]phenyl]acetate (PubChem CID 894520) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is ethyl 2-[4-[(4-tert-butylbenzoyl)amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(4-tert-butylbenzoyl)amino]phenyl]acetate
PubChem CID894520
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Nameethyl 2-[4-[(4-tert-butylbenzoyl)amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H25NO3/c1-5-25-19(23)14-15-6-12-18(13-7-15)22-20(24)16-8-10-17(11-9-16)21(2,3)4/h6-13H,5,14H2,1-4H3,(H,22,24)
InChIKeyGYLLFXLZMJOPSH-UHFFFAOYSA-N
XLogP4.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[4-[(4-tert-butylbenzoyl)amino]phenyl]acetate 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 ethyl 2-[4-[(4-tert-butylbenzoyl)amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[(4-tert-butylbenzoyl)amino]phenyl]acetate (CID 894520) is ethyl 2-[4-[(4-tert-butylbenzoyl)amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[(4-tert-butylbenzoyl)amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[(4-tert-butylbenzoyl)amino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[(4-tert-butylbenzoyl)amino]phenyl]acetate?
The InChIKey is GYLLFXLZMJOPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-5-25-19(23)14-15-6-12-18(13-7-15)22-20(24)16-8-10-17(11-9-16)21(2,3)4/h6-13H,5,14H2,1-4H3,(H,22,24).
What are the key properties of ethyl 2-[4-[(4-tert-butylbenzoyl)amino]phenyl]acetate?
ethyl 2-[4-[(4-tert-butylbenzoyl)amino]phenyl]acetate has a molecular weight of 339.44 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(4-tert-butylbenzoyl)amino]phenyl]acetate is sourced from PubChem (CID 894520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).