dimethyl 2-[(2-pyridin-3-ylacetyl)amino]benzene-1,4-dicarboxylate

C17H16N2O5 — CID 110697209

IUPACdimethyl 2-[(2-pyridin-3-ylacetyl)amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)Cc2cccnc2)c1
InChIInChI=1S/C17H16N2O5/c1-23-16(21)12-5-6-13(17(22)24-2)14(9-12)19-15(20)8-11-4-3-7-18-10-11/h3-7,9-10H,8H2,1-2H3,(H,19,20)
InChIKeySCDMOIHVQDDUHU-UHFFFAOYSA-N
MW328.32 g/mol
LogP1.84
Rot. Bonds5

About dimethyl 2-[(2-pyridin-3-ylacetyl)amino]benzene-1,4-dicarboxylate

dimethyl 2-[(2-pyridin-3-ylacetyl)amino]benzene-1,4-dicarboxylate (PubChem CID 110697209) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is dimethyl 2-[(2-pyridin-3-ylacetyl)amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(2-pyridin-3-ylacetyl)amino]benzene-1,4-dicarboxylate
PubChem CID110697209
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Namedimethyl 2-[(2-pyridin-3-ylacetyl)amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)Cc2cccnc2)c1
InChIInChI=1S/C17H16N2O5/c1-23-16(21)12-5-6-13(17(22)24-2)14(9-12)19-15(20)8-11-4-3-7-18-10-11/h3-7,9-10H,8H2,1-2H3,(H,19,20)
InChIKeySCDMOIHVQDDUHU-UHFFFAOYSA-N
XLogP1.84
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-chloro-3-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate
CID 55669322
dimethyl 2-[(2-naphthalen-1-ylacetyl)amino]benzene-1,4-dicarboxylate
CID 7314091
methyl 4-chloro-3-[3-(pyridin-3-ylmethylamino)propanoylamino]benzoate
CID 109023727
methyl 4-methyl-3-[(2-pyrimidin-5-ylacetyl)amino]benzoate
CID 100676741
methyl 4-amino-3-(pyridin-3-ylmethylamino)benzoate
CID 82784968
dimethyl 2-[[2-oxo-2-(pyridin-4-ylmethylamino)acetyl]amino]benzene-1,4-dicarboxylate
CID 108518223
4-bromo-2-[(2-pyridin-3-ylacetyl)amino]benzoic acid
CID 62691044
dimethyl 2-[[2-(2,4-dimethyl-1,3-oxazol-5-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 110680206
dimethyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 110688899
methyl 4-(2-pyridin-3-ylethyl)benzoate
CID 19419104
dimethyl 2-[[2-(2,4-dichlorophenyl)acetyl]amino]benzene-1,4-dicarboxylate
CID 22388140
dimethyl 2-(4-phenoxybutanoylamino)benzene-1,4-dicarboxylate
CID 2287584

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2-pyridin-3-ylacetyl)amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[(2-pyridin-3-ylacetyl)amino]benzene-1,4-dicarboxylate (CID 110697209) is dimethyl 2-[(2-pyridin-3-ylacetyl)amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(2-pyridin-3-ylacetyl)amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[(2-pyridin-3-ylacetyl)amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)Cc2cccnc2)c1.
What is the InChIKey of dimethyl 2-[(2-pyridin-3-ylacetyl)amino]benzene-1,4-dicarboxylate?
The InChIKey is SCDMOIHVQDDUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-23-16(21)12-5-6-13(17(22)24-2)14(9-12)19-15(20)8-11-4-3-7-18-10-11/h3-7,9-10H,8H2,1-2H3,(H,19,20).
What are the key properties of dimethyl 2-[(2-pyridin-3-ylacetyl)amino]benzene-1,4-dicarboxylate?
dimethyl 2-[(2-pyridin-3-ylacetyl)amino]benzene-1,4-dicarboxylate has a molecular weight of 328.32 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2-pyridin-3-ylacetyl)amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 110697209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).