dimethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate

C22H24N2O6 — CID 108524500

IUPACdimethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
SMILESCCC(C)c1ccccc1NC(=O)C(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC
InChIInChI=1S/C22H24N2O6/c1-5-13(2)15-8-6-7-9-17(15)23-19(25)20(26)24-18-12-14(21(27)29-3)10-11-16(18)22(28)30-4/h6-13H,5H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyGFZNBIITGKFNOX-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.35
Rot. Bonds6

About dimethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 108524500) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is dimethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
PubChem CID108524500
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Namedimethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
SMILESCCC(C)c1ccccc1NC(=O)C(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC
InChIInChI=1S/C22H24N2O6/c1-5-13(2)15-8-6-7-9-17(15)23-19(25)20(26)24-18-12-14(21(27)29-3)10-11-16(18)22(28)30-4/h6-13H,5H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyGFZNBIITGKFNOX-UHFFFAOYSA-N
XLogP3.35
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzoate
CID 108501945
methyl 4-[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]oxybenzoate
CID 7679093
methyl 2-[[(Z)-3-(2-butan-2-ylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851686
ethyl 2-(2-butan-2-ylanilino)-2-oxoacetate
CID 3687050
N-[2-[(2R)-butan-2-yl]phenyl]acetamide
CID 959734
dimethyl 2-(2-methylpentanoylamino)benzene-1,4-dicarboxylate
CID 3140483
N-(2-butan-2-ylphenyl)-N'-(2,3-dimethylphenyl)oxamide
CID 108515395
dimethyl 2-(naphthalen-1-ylcarbamoylamino)benzene-1,4-dicarboxylate
CID 108884661
N-[2-[(2S)-butan-2-yl]phenyl]-3,5-dimethoxybenzamide
CID 2670827
N'-(2-butan-2-ylphenyl)-N-(4-hydroxy-2-methylphenyl)oxamide
CID 108509668
N-(2-butan-2-ylphenyl)-N'-(5-hydroxynaphthalen-1-yl)oxamide
CID 108509432
N-[2-[(2R)-butan-2-yl]phenyl]benzamide
CID 849169

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate (CID 108524500) is dimethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate is CCC(C)c1ccccc1NC(=O)C(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC.
What is the InChIKey of dimethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is GFZNBIITGKFNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-5-13(2)15-8-6-7-9-17(15)23-19(25)20(26)24-18-12-14(21(27)29-3)10-11-16(18)22(28)30-4/h6-13H,5H2,1-4H3,(H,23,25)(H,24,26).
What are the key properties of dimethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 412.44 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 108524500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).