2-[[2-(2-tert-butylphenoxy)ethyl-methylcarbamoyl]amino]benzoic acid

C21H26N2O4 — CID 86272037

IUPAC2-[[2-(2-tert-butylphenoxy)ethyl-methylcarbamoyl]amino]benzoic acid
SMILESCN(CCOc1ccccc1C(C)(C)C)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C21H26N2O4/c1-21(2,3)16-10-6-8-12-18(16)27-14-13-23(4)20(26)22-17-11-7-5-9-15(17)19(24)25/h5-12H,13-14H2,1-4H3,(H,22,26)(H,24,25)
InChIKeyIJPFFIAGVZVCKR-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.22
Rot. Bonds6

About 2-[[2-(2-tert-butylphenoxy)ethyl-methylcarbamoyl]amino]benzoic acid

2-[[2-(2-tert-butylphenoxy)ethyl-methylcarbamoyl]amino]benzoic acid (PubChem CID 86272037) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-[[2-(2-tert-butylphenoxy)ethyl-methylcarbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(2-tert-butylphenoxy)ethyl-methylcarbamoyl]amino]benzoic acid
PubChem CID86272037
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name2-[[2-(2-tert-butylphenoxy)ethyl-methylcarbamoyl]amino]benzoic acid
SMILESCN(CCOc1ccccc1C(C)(C)C)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C21H26N2O4/c1-21(2,3)16-10-6-8-12-18(16)27-14-13-23(4)20(26)22-17-11-7-5-9-15(17)19(24)25/h5-12H,13-14H2,1-4H3,(H,22,26)(H,24,25)
InChIKeyIJPFFIAGVZVCKR-UHFFFAOYSA-N
XLogP4.22
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-tert-butylphenoxy)ethyl-methylcarbamoyl]amino]benzoic acid?
The IUPAC name of 2-[[2-(2-tert-butylphenoxy)ethyl-methylcarbamoyl]amino]benzoic acid (CID 86272037) is 2-[[2-(2-tert-butylphenoxy)ethyl-methylcarbamoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(2-tert-butylphenoxy)ethyl-methylcarbamoyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(2-tert-butylphenoxy)ethyl-methylcarbamoyl]amino]benzoic acid is CN(CCOc1ccccc1C(C)(C)C)C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-(2-tert-butylphenoxy)ethyl-methylcarbamoyl]amino]benzoic acid?
The InChIKey is IJPFFIAGVZVCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-21(2,3)16-10-6-8-12-18(16)27-14-13-23(4)20(26)22-17-11-7-5-9-15(17)19(24)25/h5-12H,13-14H2,1-4H3,(H,22,26)(H,24,25).
What are the key properties of 2-[[2-(2-tert-butylphenoxy)ethyl-methylcarbamoyl]amino]benzoic acid?
2-[[2-(2-tert-butylphenoxy)ethyl-methylcarbamoyl]amino]benzoic acid has a molecular weight of 370.45 g/mol, XLogP of 4.22, 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-butylphenoxy)ethyl-methylcarbamoyl]amino]benzoic acid is sourced from PubChem (CID 86272037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).