dimethyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzene-1,4-dicarboxylate

C18H20N2O5 — CID 110688899

IUPACdimethyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)Cn2c(C)ccc2C)c1
InChIInChI=1S/C18H20N2O5/c1-11-5-6-12(2)20(11)10-16(21)19-15-9-13(17(22)24-3)7-8-14(15)18(23)25-4/h5-9H,10H2,1-4H3,(H,19,21)
InChIKeySNMUBGBVYQUYCG-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.32
Rot. Bonds5

About dimethyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 110688899) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is dimethyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
PubChem CID110688899
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Namedimethyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)Cn2c(C)ccc2C)c1
InChIInChI=1S/C18H20N2O5/c1-11-5-6-12(2)20(11)10-16(21)19-15-9-13(17(22)24-3)7-8-14(15)18(23)25-4/h5-9H,10H2,1-4H3,(H,19,21)
InChIKeySNMUBGBVYQUYCG-UHFFFAOYSA-N
XLogP2.32
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzoate
CID 935456
dimethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 7819714
dimethyl 2-[[2-(5-phenyltetrazol-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 9419629
dimethyl 2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]benzene-1,4-dicarboxylate
CID 8901831
dimethyl 2-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
CID 11931078
dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate
CID 4686078
dimethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate
CID 7456509
dimethyl 2-[[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
CID 2652879
dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate
CID 4183842
dimethyl 2-[[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
CID 9446511
dimethyl 2-[(2-naphthalen-1-ylacetyl)amino]benzene-1,4-dicarboxylate
CID 7314091
dimethyl 2-[(2-pyridin-3-ylacetyl)amino]benzene-1,4-dicarboxylate
CID 110697209

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzene-1,4-dicarboxylate (CID 110688899) is dimethyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)Cn2c(C)ccc2C)c1.
What is the InChIKey of dimethyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is SNMUBGBVYQUYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-11-5-6-12(2)20(11)10-16(21)19-15-9-13(17(22)24-3)7-8-14(15)18(23)25-4/h5-9H,10H2,1-4H3,(H,19,21).
What are the key properties of dimethyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 344.37 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 110688899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).