dimethyl 2-[[2-[(4-methylpiperazin-1-yl)amino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate

C17H22N4O6 — CID 108524502

IUPACdimethyl 2-[[2-[(4-methylpiperazin-1-yl)amino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C(=O)NN2CCN(C)CC2)c1
InChIInChI=1S/C17H22N4O6/c1-20-6-8-21(9-7-20)19-15(23)14(22)18-13-10-11(16(24)26-2)4-5-12(13)17(25)27-3/h4-5,10H,6-9H2,1-3H3,(H,18,22)(H,19,23)
InChIKeyZRNKICQWDQHPMV-UHFFFAOYSA-N
MW378.39 g/mol
LogP-0.52
Rot. Bonds4

About dimethyl 2-[[2-[(4-methylpiperazin-1-yl)amino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-[(4-methylpiperazin-1-yl)amino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 108524502) has the molecular formula C17H22N4O6 and a molecular weight of 378.39 g/mol. Its IUPAC name is dimethyl 2-[[2-[(4-methylpiperazin-1-yl)amino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-[(4-methylpiperazin-1-yl)amino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
PubChem CID108524502
Molecular FormulaC17H22N4O6
Molecular Weight378.39 g/mol
Exact Mass378.15
IUPAC Namedimethyl 2-[[2-[(4-methylpiperazin-1-yl)amino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C(=O)NN2CCN(C)CC2)c1
InChIInChI=1S/C17H22N4O6/c1-20-6-8-21(9-7-20)19-15(23)14(22)18-13-10-11(16(24)26-2)4-5-12(13)17(25)27-3/h4-5,10H,6-9H2,1-3H3,(H,18,22)(H,19,23)
InChIKeyZRNKICQWDQHPMV-UHFFFAOYSA-N
XLogP-0.52
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]benzene-1,4-dicarboxylate
CID 108521058
dimethyl 2-[[2-(2-morpholin-4-ylethylamino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108517524
methyl 2-[(4-methylpiperazin-1-yl)carbamoylamino]benzoate
CID 971531
dimethyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108524421
dimethyl 2-[[2-(2-methylpiperidin-1-yl)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108523341
N-(4-methoxyphenyl)-N'-(4-methylpiperazin-1-yl)oxamide
CID 44995872
2-acetamido-4-methoxycarbonylbenzoic acid
CID 131862461
dimethyl 2-[[2-[(4-methyl-2-pyridinyl)amino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108524495
dimethyl 2-(1H-pyrrole-3-carbonylamino)benzene-1,4-dicarboxylate
CID 110691213
2-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoic acid
CID 7209741
N'-(4-methylpiperazin-1-yl)-N-(2-methylsulfanylphenyl)oxamide
CID 44998267
dimethyl 2-[[2-oxo-2-(pyridin-4-ylmethylamino)acetyl]amino]benzene-1,4-dicarboxylate
CID 108518223

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[(4-methylpiperazin-1-yl)amino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-[(4-methylpiperazin-1-yl)amino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate (CID 108524502) is dimethyl 2-[[2-[(4-methylpiperazin-1-yl)amino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-[(4-methylpiperazin-1-yl)amino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-[(4-methylpiperazin-1-yl)amino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)C(=O)NN2CCN(C)CC2)c1.
What is the InChIKey of dimethyl 2-[[2-[(4-methylpiperazin-1-yl)amino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is ZRNKICQWDQHPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O6/c1-20-6-8-21(9-7-20)19-15(23)14(22)18-13-10-11(16(24)26-2)4-5-12(13)17(25)27-3/h4-5,10H,6-9H2,1-3H3,(H,18,22)(H,19,23).
What are the key properties of dimethyl 2-[[2-[(4-methylpiperazin-1-yl)amino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-[(4-methylpiperazin-1-yl)amino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 378.39 g/mol, XLogP of -0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-[(4-methylpiperazin-1-yl)amino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 108524502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).