bis[2-(2-methylpropylamino)-2-oxoethyl] benzene-1,4-dicarboxylate

C20H28N2O6 — CID 7775398

IUPACbis[2-(2-methylpropylamino)-2-oxoethyl] benzene-1,4-dicarboxylate
SMILESCC(C)CNC(=O)COC(=O)c1ccc(C(=O)OCC(=O)NCC(C)C)cc1
InChIInChI=1S/C20H28N2O6/c1-13(2)9-21-17(23)11-27-19(25)15-5-7-16(8-6-15)20(26)28-12-18(24)22-10-14(3)4/h5-8,13-14H,9-12H2,1-4H3,(H,21,23)(H,22,24)
InChIKeyCMPMODQGFLIVBW-UHFFFAOYSA-N
MW392.45 g/mol
LogP1.54
Rot. Bonds10

About bis[2-(2-methylpropylamino)-2-oxoethyl] benzene-1,4-dicarboxylate

bis[2-(2-methylpropylamino)-2-oxoethyl] benzene-1,4-dicarboxylate (PubChem CID 7775398) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is bis[2-(2-methylpropylamino)-2-oxoethyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[2-(2-methylpropylamino)-2-oxoethyl] benzene-1,4-dicarboxylate
PubChem CID7775398
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Namebis[2-(2-methylpropylamino)-2-oxoethyl] benzene-1,4-dicarboxylate
SMILESCC(C)CNC(=O)COC(=O)c1ccc(C(=O)OCC(=O)NCC(C)C)cc1
InChIInChI=1S/C20H28N2O6/c1-13(2)9-21-17(23)11-27-19(25)15-5-7-16(8-6-15)20(26)28-12-18(24)22-10-14(3)4/h5-8,13-14H,9-12H2,1-4H3,(H,21,23)(H,22,24)
InChIKeyCMPMODQGFLIVBW-UHFFFAOYSA-N
XLogP1.54
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxybenzoate
CID 2371049
[2-(2-methylpropylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2432900
[2-(2-methylpropylamino)-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563396
[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2450511
[2-(2-methylpropylamino)-2-oxoethyl] 3-fluorobenzoate
CID 4125940
[2-(2-methylpropylamino)-2-oxoethyl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 7828228
[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8875890
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-(2-methylpropyl)benzoate
CID 8538101
[2-(2-methylpropylamino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 4843377
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate
CID 2504422
[2-(2-methylpropylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836765
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 2527547

Frequently Asked Questions

What is the IUPAC name of bis[2-(2-methylpropylamino)-2-oxoethyl] benzene-1,4-dicarboxylate?
The IUPAC name of bis[2-(2-methylpropylamino)-2-oxoethyl] benzene-1,4-dicarboxylate (CID 7775398) is bis[2-(2-methylpropylamino)-2-oxoethyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for bis[2-(2-methylpropylamino)-2-oxoethyl] benzene-1,4-dicarboxylate?
The canonical SMILES for bis[2-(2-methylpropylamino)-2-oxoethyl] benzene-1,4-dicarboxylate is CC(C)CNC(=O)COC(=O)c1ccc(C(=O)OCC(=O)NCC(C)C)cc1.
What is the InChIKey of bis[2-(2-methylpropylamino)-2-oxoethyl] benzene-1,4-dicarboxylate?
The InChIKey is CMPMODQGFLIVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-13(2)9-21-17(23)11-27-19(25)15-5-7-16(8-6-15)20(26)28-12-18(24)22-10-14(3)4/h5-8,13-14H,9-12H2,1-4H3,(H,21,23)(H,22,24).
What are the key properties of bis[2-(2-methylpropylamino)-2-oxoethyl] benzene-1,4-dicarboxylate?
bis[2-(2-methylpropylamino)-2-oxoethyl] benzene-1,4-dicarboxylate has a molecular weight of 392.45 g/mol, XLogP of 1.54, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2-methylpropylamino)-2-oxoethyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 7775398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).