diethyl 2-[2-(dicyclohexylamino)-2-oxoethyl]propanedioate

C21H35NO5 — CID 544224

IUPACdiethyl 2-[2-(dicyclohexylamino)-2-oxoethyl]propanedioate
SMILESCCOC(=O)C(CC(=O)N(C1CCCCC1)C1CCCCC1)C(=O)OCC
InChIInChI=1S/C21H35NO5/c1-3-26-20(24)18(21(25)27-4-2)15-19(23)22(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h16-18H,3-15H2,1-2H3
InChIKeyXLJRGIFVOHUMMF-UHFFFAOYSA-N
MW381.51 g/mol
LogP3.61
Rot. Bonds8

About diethyl 2-[2-(dicyclohexylamino)-2-oxoethyl]propanedioate

diethyl 2-[2-(dicyclohexylamino)-2-oxoethyl]propanedioate (PubChem CID 544224) has the molecular formula C21H35NO5 and a molecular weight of 381.51 g/mol. Its IUPAC name is diethyl 2-[2-(dicyclohexylamino)-2-oxoethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(dicyclohexylamino)-2-oxoethyl]propanedioate
PubChem CID544224
Molecular FormulaC21H35NO5
Molecular Weight381.51 g/mol
Exact Mass381.25
IUPAC Namediethyl 2-[2-(dicyclohexylamino)-2-oxoethyl]propanedioate
SMILESCCOC(=O)C(CC(=O)N(C1CCCCC1)C1CCCCC1)C(=O)OCC
InChIInChI=1S/C21H35NO5/c1-3-26-20(24)18(21(25)27-4-2)15-19(23)22(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h16-18H,3-15H2,1-2H3
InChIKeyXLJRGIFVOHUMMF-UHFFFAOYSA-N
XLogP3.61
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(dicyclohexylamino)-2-oxoethyl]propanedioate?
The IUPAC name of diethyl 2-[2-(dicyclohexylamino)-2-oxoethyl]propanedioate (CID 544224) is diethyl 2-[2-(dicyclohexylamino)-2-oxoethyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-(dicyclohexylamino)-2-oxoethyl]propanedioate?
The canonical SMILES for diethyl 2-[2-(dicyclohexylamino)-2-oxoethyl]propanedioate is CCOC(=O)C(CC(=O)N(C1CCCCC1)C1CCCCC1)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-(dicyclohexylamino)-2-oxoethyl]propanedioate?
The InChIKey is XLJRGIFVOHUMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO5/c1-3-26-20(24)18(21(25)27-4-2)15-19(23)22(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h16-18H,3-15H2,1-2H3.
What are the key properties of diethyl 2-[2-(dicyclohexylamino)-2-oxoethyl]propanedioate?
diethyl 2-[2-(dicyclohexylamino)-2-oxoethyl]propanedioate has a molecular weight of 381.51 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(dicyclohexylamino)-2-oxoethyl]propanedioate is sourced from PubChem (CID 544224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).