3,4-bis[(2-phenoxyacetyl)amino]benzoate

C23H19N2O6- — CID 3511141

IUPAC3,4-bis[(2-phenoxyacetyl)amino]benzoate
SMILESO=C(COc1ccccc1)Nc1ccc(C(=O)[O-])cc1NC(=O)COc1ccccc1
InChIInChI=1S/C23H20N2O6/c26-21(14-30-17-7-3-1-4-8-17)24-19-12-11-16(23(28)29)13-20(19)25-22(27)15-31-18-9-5-2-6-10-18/h1-13H,14-15H2,(H,24,26)(H,25,27)(H,28,29)/p-1
InChIKeyVOYFQOQBMZFZKN-UHFFFAOYSA-M
MW419.41 g/mol
LogP2.09
Rot. Bonds9

About 3,4-bis[(2-phenoxyacetyl)amino]benzoate

3,4-bis[(2-phenoxyacetyl)amino]benzoate (PubChem CID 3511141) has the molecular formula C23H19N2O6- and a molecular weight of 419.41 g/mol. Its IUPAC name is 3,4-bis[(2-phenoxyacetyl)amino]benzoate.

Molecular Properties

Compound Name3,4-bis[(2-phenoxyacetyl)amino]benzoate
PubChem CID3511141
Molecular FormulaC23H19N2O6-
Molecular Weight419.41 g/mol
Exact Mass419.12
IUPAC Name3,4-bis[(2-phenoxyacetyl)amino]benzoate
SMILESO=C(COc1ccccc1)Nc1ccc(C(=O)[O-])cc1NC(=O)COc1ccccc1
InChIInChI=1S/C23H20N2O6/c26-21(14-30-17-7-3-1-4-8-17)24-19-12-11-16(23(28)29)13-20(19)25-22(27)15-31-18-9-5-2-6-10-18/h1-13H,14-15H2,(H,24,26)(H,25,27)(H,28,29)/p-1
InChIKeyVOYFQOQBMZFZKN-UHFFFAOYSA-M
XLogP2.09
TPSA116.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-chloro-2-[(2-phenoxyacetyl)amino]phenyl]-2-phenoxyacetamide
CID 1247989
zinc bis(2-[(2-phenoxyacetyl)amino]benzoate)
CID 67733128
4-methyl-3-[(2-phenoxyacetyl)amino]benzoic acid
CID 18070473
3-[2-(2-chloroanilino)-2-oxoethoxy]benzoate
CID 2229520
2-amino-N-[5-fluoro-2-[(2-phenoxyacetyl)amino]phenyl]acetamide
CID 39183990
N-[2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylphenyl]-2-phenoxyacetamide
CID 2954030
3-methyl-N-[5-methyl-2-[(2-phenoxyacetyl)amino]phenyl]benzamide
CID 2204297
N-(2-anilinophenyl)-2-phenoxyacetamide
CID 23903366
3,4-bis(3-carboxylatopropanoylamino)benzoate
CID 2200367
2-fluoro-6-[(2-phenoxyacetyl)amino]benzoate
CID 6933601
N-(4-amino-2-cyanophenyl)-2-phenoxyacetamide
CID 43548948
2-iodo-N-[5-methyl-2-[(2-phenoxyacetyl)amino]phenyl]benzamide
CID 2204226

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[(2-phenoxyacetyl)amino]benzoate?
The IUPAC name of 3,4-bis[(2-phenoxyacetyl)amino]benzoate (CID 3511141) is 3,4-bis[(2-phenoxyacetyl)amino]benzoate.
What is the SMILES notation for 3,4-bis[(2-phenoxyacetyl)amino]benzoate?
The canonical SMILES for 3,4-bis[(2-phenoxyacetyl)amino]benzoate is O=C(COc1ccccc1)Nc1ccc(C(=O)[O-])cc1NC(=O)COc1ccccc1.
What is the InChIKey of 3,4-bis[(2-phenoxyacetyl)amino]benzoate?
The InChIKey is VOYFQOQBMZFZKN-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H20N2O6/c26-21(14-30-17-7-3-1-4-8-17)24-19-12-11-16(23(28)29)13-20(19)25-22(27)15-31-18-9-5-2-6-10-18/h1-13H,14-15H2,(H,24,26)(H,25,27)(H,28,29)/p-1.
What are the key properties of 3,4-bis[(2-phenoxyacetyl)amino]benzoate?
3,4-bis[(2-phenoxyacetyl)amino]benzoate has a molecular weight of 419.41 g/mol, XLogP of 2.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[(2-phenoxyacetyl)amino]benzoate is sourced from PubChem (CID 3511141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).