ethyl 2-[benzyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]oxyacetate

C31H46N2O4 — CID 141074482

IUPACethyl 2-[benzyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]oxyacetate
SMILESCCCCCCCCCCCCNC(=O)c1cccc(CN(Cc2ccccc2)OCC(=O)OCC)c1
InChIInChI=1S/C31H46N2O4/c1-3-5-6-7-8-9-10-11-12-16-22-32-31(35)29-21-17-20-28(23-29)25-33(37-26-30(34)36-4-2)24-27-18-14-13-15-19-27/h13-15,17-21,23H,3-12,16,22,24-26H2,1-2H3,(H,32,35)
InChIKeyZUOQENOAAIBUPG-UHFFFAOYSA-N
MW510.72 g/mol
LogP6.83
Rot. Bonds20

About ethyl 2-[benzyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]oxyacetate

ethyl 2-[benzyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]oxyacetate (PubChem CID 141074482) has the molecular formula C31H46N2O4 and a molecular weight of 510.72 g/mol. Its IUPAC name is ethyl 2-[benzyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[benzyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]oxyacetate
PubChem CID141074482
Molecular FormulaC31H46N2O4
Molecular Weight510.72 g/mol
Exact Mass510.35
IUPAC Nameethyl 2-[benzyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]oxyacetate
SMILESCCCCCCCCCCCCNC(=O)c1cccc(CN(Cc2ccccc2)OCC(=O)OCC)c1
InChIInChI=1S/C31H46N2O4/c1-3-5-6-7-8-9-10-11-12-16-22-32-31(35)29-21-17-20-28(23-29)25-33(37-26-30(34)36-4-2)24-27-18-14-13-15-19-27/h13-15,17-21,23H,3-12,16,22,24-26H2,1-2H3,(H,32,35)
InChIKeyZUOQENOAAIBUPG-UHFFFAOYSA-N
XLogP6.83
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]oxyacetate?
The IUPAC name of ethyl 2-[benzyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]oxyacetate (CID 141074482) is ethyl 2-[benzyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]oxyacetate.
What is the SMILES notation for ethyl 2-[benzyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]oxyacetate?
The canonical SMILES for ethyl 2-[benzyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]oxyacetate is CCCCCCCCCCCCNC(=O)c1cccc(CN(Cc2ccccc2)OCC(=O)OCC)c1.
What is the InChIKey of ethyl 2-[benzyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]oxyacetate?
The InChIKey is ZUOQENOAAIBUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N2O4/c1-3-5-6-7-8-9-10-11-12-16-22-32-31(35)29-21-17-20-28(23-29)25-33(37-26-30(34)36-4-2)24-27-18-14-13-15-19-27/h13-15,17-21,23H,3-12,16,22,24-26H2,1-2H3,(H,32,35).
What are the key properties of ethyl 2-[benzyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]oxyacetate?
ethyl 2-[benzyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]oxyacetate has a molecular weight of 510.72 g/mol, XLogP of 6.83, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]oxyacetate is sourced from PubChem (CID 141074482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).