dimethyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate

C20H21N3O6 — CID 108524421

IUPACdimethyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C(=O)Nc2ccc(N(C)C)cc2)c1
InChIInChI=1S/C20H21N3O6/c1-23(2)14-8-6-13(7-9-14)21-17(24)18(25)22-16-11-12(19(26)28-3)5-10-15(16)20(27)29-4/h5-11H,1-4H3,(H,21,24)(H,22,25)
InChIKeyHPXLHIDLNWQKAF-UHFFFAOYSA-N
MW399.40 g/mol
LogP1.90
Rot. Bonds5

About dimethyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 108524421) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is dimethyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
PubChem CID108524421
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Namedimethyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C(=O)Nc2ccc(N(C)C)cc2)c1
InChIInChI=1S/C20H21N3O6/c1-23(2)14-8-6-13(7-9-14)21-17(24)18(25)22-16-11-12(19(26)28-3)5-10-15(16)20(27)29-4/h5-11H,1-4H3,(H,21,24)(H,22,25)
InChIKeyHPXLHIDLNWQKAF-UHFFFAOYSA-N
XLogP1.90
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-chloro-3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate
CID 108956391
dimethyl 2-[[2-(3-methylsulfanylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108520101
dimethyl 2-[(4-methoxyphenyl)carbamoylamino]benzene-1,4-dicarboxylate
CID 108866342
dimethyl 2-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate
CID 108501394
dimethyl 2-[[4-(2-ethylbutanoylamino)benzoyl]amino]benzene-1,4-dicarboxylate
CID 17309062
dimethyl 2-[[2-[benzyl(methyl)amino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108518763
methyl 3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate
CID 108956329
methyl 4-chloro-3-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate
CID 108987036
dimethyl 2-[(3,4-dimethylphenyl)carbamoylamino]benzene-1,4-dicarboxylate
CID 46859737
dimethyl 2-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]benzene-1,4-dicarboxylate
CID 108521058
dimethyl 2-[[2-[(4-methyl-2-pyridinyl)amino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108524495
dimethyl 2-[[2-[(4-methylpiperazin-1-yl)amino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108524502

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate (CID 108524421) is dimethyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)C(=O)Nc2ccc(N(C)C)cc2)c1.
What is the InChIKey of dimethyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is HPXLHIDLNWQKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-23(2)14-8-6-13(7-9-14)21-17(24)18(25)22-16-11-12(19(26)28-3)5-10-15(16)20(27)29-4/h5-11H,1-4H3,(H,21,24)(H,22,25).
What are the key properties of dimethyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 399.40 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 108524421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).