3-[[2-(2-tert-butylphenoxy)acetyl]amino]benzoate

C19H20NO4- — CID 5123909

IUPAC3-[[2-(2-tert-butylphenoxy)acetyl]amino]benzoate
SMILESCC(C)(C)c1ccccc1OCC(=O)Nc1cccc(C(=O)[O-])c1
InChIInChI=1S/C19H21NO4/c1-19(2,3)15-9-4-5-10-16(15)24-12-17(21)20-14-8-6-7-13(11-14)18(22)23/h4-11H,12H2,1-3H3,(H,20,21)(H,22,23)/p-1
InChIKeyMANWCCKAYZPQRW-UHFFFAOYSA-M
MW326.37 g/mol
LogP2.37
Rot. Bonds5

About 3-[[2-(2-tert-butylphenoxy)acetyl]amino]benzoate

3-[[2-(2-tert-butylphenoxy)acetyl]amino]benzoate (PubChem CID 5123909) has the molecular formula C19H20NO4- and a molecular weight of 326.37 g/mol. Its IUPAC name is 3-[[2-(2-tert-butylphenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Name3-[[2-(2-tert-butylphenoxy)acetyl]amino]benzoate
PubChem CID5123909
Molecular FormulaC19H20NO4-
Molecular Weight326.37 g/mol
Exact Mass326.14
IUPAC Name3-[[2-(2-tert-butylphenoxy)acetyl]amino]benzoate
SMILESCC(C)(C)c1ccccc1OCC(=O)Nc1cccc(C(=O)[O-])c1
InChIInChI=1S/C19H21NO4/c1-19(2,3)15-9-4-5-10-16(15)24-12-17(21)20-14-8-6-7-13(11-14)18(22)23/h4-11H,12H2,1-3H3,(H,20,21)(H,22,23)/p-1
InChIKeyMANWCCKAYZPQRW-UHFFFAOYSA-M
XLogP2.37
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[2-(2-tert-butylphenoxy)acetyl]amino]phenyl]-2-methylpropanamide
CID 17189278
2-[3-[[2-(2-tert-butylphenoxy)acetyl]amino]phenoxy]-N-ethylacetamide
CID 34870464
N-(3-acetylphenyl)-2-(2,4-ditert-butylphenoxy)acetamide
CID 17356505
N-[3-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]phenyl]benzamide
CID 17234915
3-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzamide
CID 26160615
2-(2-tert-butylphenoxy)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 24536655
4-tert-butyl-N-[4-[[2-(2-tert-butylphenoxy)acetyl]amino]phenyl]benzamide
CID 17235093
N-tert-butyl-3-[[2-(2-methoxyphenoxy)acetyl]amino]benzamide
CID 9323551
4-[2-[2-(2-tert-butylphenoxy)acetyl]hydrazinyl]-4-oxo-N-phenylbutanamide
CID 17050893
2-(2-tert-butylphenoxy)-N-[3-(2-methylpyrimidin-4-yl)phenyl]acetamide
CID 39027894
lithium 2-(2-tert-butylphenoxy)acetate
CID 19205698
2-(2-tert-butylphenoxy)-N-[4-(phenylsulfamoyl)phenyl]acetamide
CID 17050626

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-tert-butylphenoxy)acetyl]amino]benzoate?
The IUPAC name of 3-[[2-(2-tert-butylphenoxy)acetyl]amino]benzoate (CID 5123909) is 3-[[2-(2-tert-butylphenoxy)acetyl]amino]benzoate.
What is the SMILES notation for 3-[[2-(2-tert-butylphenoxy)acetyl]amino]benzoate?
The canonical SMILES for 3-[[2-(2-tert-butylphenoxy)acetyl]amino]benzoate is CC(C)(C)c1ccccc1OCC(=O)Nc1cccc(C(=O)[O-])c1.
What is the InChIKey of 3-[[2-(2-tert-butylphenoxy)acetyl]amino]benzoate?
The InChIKey is MANWCCKAYZPQRW-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H21NO4/c1-19(2,3)15-9-4-5-10-16(15)24-12-17(21)20-14-8-6-7-13(11-14)18(22)23/h4-11H,12H2,1-3H3,(H,20,21)(H,22,23)/p-1.
What are the key properties of 3-[[2-(2-tert-butylphenoxy)acetyl]amino]benzoate?
3-[[2-(2-tert-butylphenoxy)acetyl]amino]benzoate has a molecular weight of 326.37 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-tert-butylphenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 5123909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).