dimethyl 2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate

C19H21N2O5+ — CID 8857832

IUPACdimethyl 2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
SMILESCCc1cc[n+](CC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)cc1
InChIInChI=1S/C19H20N2O5/c1-4-13-7-9-21(10-8-13)12-17(22)20-16-11-14(18(23)25-2)5-6-15(16)19(24)26-3/h5-11H,4,12H2,1-3H3/p+1
InChIKeyFFTUKZXMBXXCCZ-UHFFFAOYSA-O
MW357.39 g/mol
LogP1.75
Rot. Bonds6

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

dimethyl 2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 8857832) has the molecular formula C19H21N2O5+ and a molecular weight of 357.39 g/mol. Its IUPAC name is dimethyl 2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
PubChem CID8857832
Molecular FormulaC19H21N2O5+
Molecular Weight357.39 g/mol
Exact Mass357.14
IUPAC Namedimethyl 2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
SMILESCCc1cc[n+](CC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)cc1
InChIInChI=1S/C19H20N2O5/c1-4-13-7-9-21(10-8-13)12-17(22)20-16-11-14(18(23)25-2)5-6-15(16)19(24)26-3/h5-11H,4,12H2,1-3H3/p+1
InChIKeyFFTUKZXMBXXCCZ-UHFFFAOYSA-O
XLogP1.75
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 8854240
dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate
CID 4686078
dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate
CID 4183842
dimethyl 2-[[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]acetyl]amino]benzene-1,4-dicarboxylate
CID 9432979
dimethyl 2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]benzene-1,4-dicarboxylate
CID 8901831
dimethyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 110688899
[2-[2,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8907135
dimethyl 2-[(2-pyridin-3-ylacetyl)amino]benzene-1,4-dicarboxylate
CID 110697209
dimethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 7819714
2-(4-ethylpyridin-1-ium-1-yl)-N-(4-iodo-2-methylphenyl)acetamide
CID 8857926
dimethyl 2-(2-methylpentanoylamino)benzene-1,4-dicarboxylate
CID 3140483
[2-[2,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
CID 9054460

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate (CID 8857832) is dimethyl 2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate is CCc1cc[n+](CC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)cc1.
What is the InChIKey of dimethyl 2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is FFTUKZXMBXXCCZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20N2O5/c1-4-13-7-9-21(10-8-13)12-17(22)20-16-11-14(18(23)25-2)5-6-15(16)19(24)26-3/h5-11H,4,12H2,1-3H3/p+1.
What are the key properties of dimethyl 2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 357.39 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 8857832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).