diethyl 3-benzamido-6-methylbenzene-1,2-dicarboxylate

C20H21NO5 — CID 86070957

IUPACdiethyl 3-benzamido-6-methylbenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1c(C)ccc(NC(=O)c2ccccc2)c1C(=O)OCC
InChIInChI=1S/C20H21NO5/c1-4-25-19(23)16-13(3)11-12-15(17(16)20(24)26-5-2)21-18(22)14-9-7-6-8-10-14/h6-12H,4-5H2,1-3H3,(H,21,22)
InChIKeyXXMIMZDTYROQPY-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.60
Rot. Bonds6

About diethyl 3-benzamido-6-methylbenzene-1,2-dicarboxylate

diethyl 3-benzamido-6-methylbenzene-1,2-dicarboxylate (PubChem CID 86070957) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is diethyl 3-benzamido-6-methylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-benzamido-6-methylbenzene-1,2-dicarboxylate
PubChem CID86070957
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Namediethyl 3-benzamido-6-methylbenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1c(C)ccc(NC(=O)c2ccccc2)c1C(=O)OCC
InChIInChI=1S/C20H21NO5/c1-4-25-19(23)16-13(3)11-12-15(17(16)20(24)26-5-2)21-18(22)14-9-7-6-8-10-14/h6-12H,4-5H2,1-3H3,(H,21,22)
InChIKeyXXMIMZDTYROQPY-UHFFFAOYSA-N
XLogP3.60
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-acetamido-2-ethoxycarbonyl-6-methylbenzoic acid
CID 66793341
ethyl 4-benzamido-3-chlorobenzoate
CID 28634288
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
ethyl 2-benzamido-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 2170543
N-(2-carbamothioyl-3-methylphenyl)benzamide
CID 107805642
ethyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049277
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate
CID 4013454
ethyl 5-acetyl-2-benzamido-4-phenylthiophene-3-carboxylate
CID 1118697
ethyl 5-benzamido-1,3-thiazole-4-carboxylate
CID 102425607
ethyl 4-benzamido-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 1035315
CID 158970570
CID 158970570
ethyl 2,6-dimethylbenzoate
CID 520807

Frequently Asked Questions

What is the IUPAC name of diethyl 3-benzamido-6-methylbenzene-1,2-dicarboxylate?
The IUPAC name of diethyl 3-benzamido-6-methylbenzene-1,2-dicarboxylate (CID 86070957) is diethyl 3-benzamido-6-methylbenzene-1,2-dicarboxylate.
What is the SMILES notation for diethyl 3-benzamido-6-methylbenzene-1,2-dicarboxylate?
The canonical SMILES for diethyl 3-benzamido-6-methylbenzene-1,2-dicarboxylate is CCOC(=O)c1c(C)ccc(NC(=O)c2ccccc2)c1C(=O)OCC.
What is the InChIKey of diethyl 3-benzamido-6-methylbenzene-1,2-dicarboxylate?
The InChIKey is XXMIMZDTYROQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-4-25-19(23)16-13(3)11-12-15(17(16)20(24)26-5-2)21-18(22)14-9-7-6-8-10-14/h6-12H,4-5H2,1-3H3,(H,21,22).
What are the key properties of diethyl 3-benzamido-6-methylbenzene-1,2-dicarboxylate?
diethyl 3-benzamido-6-methylbenzene-1,2-dicarboxylate has a molecular weight of 355.39 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-benzamido-6-methylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 86070957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).