bis(diethylamino) benzene-1,3-dicarboxylate

C16H24N2O4 — CID 57250754

IUPACbis(diethylamino) benzene-1,3-dicarboxylate
SMILESCCN(CC)OC(=O)c1cccc(C(=O)ON(CC)CC)c1
InChIInChI=1S/C16H24N2O4/c1-5-17(6-2)21-15(19)13-10-9-11-14(12-13)16(20)22-18(7-3)8-4/h9-12H,5-8H2,1-4H3
InChIKeyVDCIORKVUDTKMW-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.51
Rot. Bonds8

About bis(diethylamino) benzene-1,3-dicarboxylate

bis(diethylamino) benzene-1,3-dicarboxylate (PubChem CID 57250754) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is bis(diethylamino) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(diethylamino) benzene-1,3-dicarboxylate
PubChem CID57250754
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Namebis(diethylamino) benzene-1,3-dicarboxylate
SMILESCCN(CC)OC(=O)c1cccc(C(=O)ON(CC)CC)c1
InChIInChI=1S/C16H24N2O4/c1-5-17(6-2)21-15(19)13-10-9-11-14(12-13)16(20)22-18(7-3)8-4/h9-12H,5-8H2,1-4H3
InChIKeyVDCIORKVUDTKMW-UHFFFAOYSA-N
XLogP2.51
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(diethylamino) benzene-1,3-dicarboxylate?
The IUPAC name of bis(diethylamino) benzene-1,3-dicarboxylate (CID 57250754) is bis(diethylamino) benzene-1,3-dicarboxylate.
What is the SMILES notation for bis(diethylamino) benzene-1,3-dicarboxylate?
The canonical SMILES for bis(diethylamino) benzene-1,3-dicarboxylate is CCN(CC)OC(=O)c1cccc(C(=O)ON(CC)CC)c1.
What is the InChIKey of bis(diethylamino) benzene-1,3-dicarboxylate?
The InChIKey is VDCIORKVUDTKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-5-17(6-2)21-15(19)13-10-9-11-14(12-13)16(20)22-18(7-3)8-4/h9-12H,5-8H2,1-4H3.
What are the key properties of bis(diethylamino) benzene-1,3-dicarboxylate?
bis(diethylamino) benzene-1,3-dicarboxylate has a molecular weight of 308.38 g/mol, XLogP of 2.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(diethylamino) benzene-1,3-dicarboxylate is sourced from PubChem (CID 57250754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).