2-[[2-(2-tert-butyl-4-fluorophenoxy)ethyl-methylcarbamoyl]amino]benzoic acid

C21H25FN2O4 — CID 86272531

IUPAC2-[[2-(2-tert-butyl-4-fluorophenoxy)ethyl-methylcarbamoyl]amino]benzoic acid
SMILESCN(CCOc1ccc(F)cc1C(C)(C)C)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C21H25FN2O4/c1-21(2,3)16-13-14(22)9-10-18(16)28-12-11-24(4)20(27)23-17-8-6-5-7-15(17)19(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,27)(H,25,26)
InChIKeyOAKYILGOKPISAD-UHFFFAOYSA-N
MW388.44 g/mol
LogP4.36
Rot. Bonds6

About 2-[[2-(2-tert-butyl-4-fluorophenoxy)ethyl-methylcarbamoyl]amino]benzoic acid

2-[[2-(2-tert-butyl-4-fluorophenoxy)ethyl-methylcarbamoyl]amino]benzoic acid (PubChem CID 86272531) has the molecular formula C21H25FN2O4 and a molecular weight of 388.44 g/mol. Its IUPAC name is 2-[[2-(2-tert-butyl-4-fluorophenoxy)ethyl-methylcarbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(2-tert-butyl-4-fluorophenoxy)ethyl-methylcarbamoyl]amino]benzoic acid
PubChem CID86272531
Molecular FormulaC21H25FN2O4
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Name2-[[2-(2-tert-butyl-4-fluorophenoxy)ethyl-methylcarbamoyl]amino]benzoic acid
SMILESCN(CCOc1ccc(F)cc1C(C)(C)C)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C21H25FN2O4/c1-21(2,3)16-13-14(22)9-10-18(16)28-12-11-24(4)20(27)23-17-8-6-5-7-15(17)19(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,27)(H,25,26)
InChIKeyOAKYILGOKPISAD-UHFFFAOYSA-N
XLogP4.36
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(2-tert-butyl-4-fluorophenoxy)ethyl-methylcarbamoyl]amino]benzoic acid 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-[[2-(2-tert-butyl-4-fluorophenoxy)ethyl-methylcarbamoyl]amino]benzoic acid?
The IUPAC name of 2-[[2-(2-tert-butyl-4-fluorophenoxy)ethyl-methylcarbamoyl]amino]benzoic acid (CID 86272531) is 2-[[2-(2-tert-butyl-4-fluorophenoxy)ethyl-methylcarbamoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(2-tert-butyl-4-fluorophenoxy)ethyl-methylcarbamoyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(2-tert-butyl-4-fluorophenoxy)ethyl-methylcarbamoyl]amino]benzoic acid is CN(CCOc1ccc(F)cc1C(C)(C)C)C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-(2-tert-butyl-4-fluorophenoxy)ethyl-methylcarbamoyl]amino]benzoic acid?
The InChIKey is OAKYILGOKPISAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4/c1-21(2,3)16-13-14(22)9-10-18(16)28-12-11-24(4)20(27)23-17-8-6-5-7-15(17)19(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,27)(H,25,26).
What are the key properties of 2-[[2-(2-tert-butyl-4-fluorophenoxy)ethyl-methylcarbamoyl]amino]benzoic acid?
2-[[2-(2-tert-butyl-4-fluorophenoxy)ethyl-methylcarbamoyl]amino]benzoic acid has a molecular weight of 388.44 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-tert-butyl-4-fluorophenoxy)ethyl-methylcarbamoyl]amino]benzoic acid is sourced from PubChem (CID 86272531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).