dimethyl 5-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]benzene-1,3-dicarboxylate

C16H21N3O6 — CID 36585588

IUPACdimethyl 5-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NCC(=O)NC(=O)NC(C)C)cc(C(=O)OC)c1
InChIInChI=1S/C16H21N3O6/c1-9(2)18-16(23)19-13(20)8-17-12-6-10(14(21)24-3)5-11(7-12)15(22)25-4/h5-7,9,17H,8H2,1-4H3,(H2,18,19,20,23)
InChIKeyYDBBZFBZBXEIAW-UHFFFAOYSA-N
MW351.36 g/mol
LogP0.91
Rot. Bonds6

About dimethyl 5-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]benzene-1,3-dicarboxylate (PubChem CID 36585588) has the molecular formula C16H21N3O6 and a molecular weight of 351.36 g/mol. Its IUPAC name is dimethyl 5-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]benzene-1,3-dicarboxylate
PubChem CID36585588
Molecular FormulaC16H21N3O6
Molecular Weight351.36 g/mol
Exact Mass351.14
IUPAC Namedimethyl 5-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NCC(=O)NC(=O)NC(C)C)cc(C(=O)OC)c1
InChIInChI=1S/C16H21N3O6/c1-9(2)18-16(23)19-13(20)8-17-12-6-10(14(21)24-3)5-11(7-12)15(22)25-4/h5-7,9,17H,8H2,1-4H3,(H2,18,19,20,23)
InChIKeyYDBBZFBZBXEIAW-UHFFFAOYSA-N
XLogP0.91
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze dimethyl 5-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

methyl 3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
CID 108992868
2-(3,5-difluoroanilino)-N-(propan-2-ylcarbamoyl)acetamide
CID 35823872
methyl 2-chloro-5-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate
CID 37230322
dimethyl 5-(hydroxymethylamino)benzene-1,3-dicarboxylate
CID 58723142
3-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 18144697
methyl 4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]benzoate
CID 54833405
dimethyl 5-(propylamino)benzene-1,3-dicarboxylate
CID 63091629
dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-2-methyl-3-oxopropanoyl]amino]benzene-1,3-dicarboxylate
CID 71122038
dimethyl 5-(3-methylbutanoylamino)benzene-1,3-dicarboxylate
CID 694694
2-(3,5-dichloroanilino)-N-propan-2-ylacetamide
CID 28576141
dimethyl 5-(2-aminoethylamino)benzene-1,3-dicarboxylate
CID 117097398
dimethyl 5-(3-aminobutanoylamino)benzene-1,3-dicarboxylate
CID 61254635

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]benzene-1,3-dicarboxylate (CID 36585588) is dimethyl 5-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NCC(=O)NC(=O)NC(C)C)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is YDBBZFBZBXEIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O6/c1-9(2)18-16(23)19-13(20)8-17-12-6-10(14(21)24-3)5-11(7-12)15(22)25-4/h5-7,9,17H,8H2,1-4H3,(H2,18,19,20,23).
What are the key properties of dimethyl 5-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 351.36 g/mol, XLogP of 0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 36585588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).