[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate

C17H19N3O4 — CID 2627267

IUPAC[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate
SMILESN#Cc1cccc(C(=O)OCC(=O)NC(=O)NC2CCCCC2)c1
InChIInChI=1S/C17H19N3O4/c18-10-12-5-4-6-13(9-12)16(22)24-11-15(21)20-17(23)19-14-7-2-1-3-8-14/h4-6,9,14H,1-3,7-8,11H2,(H2,19,20,21,23)
InChIKeyGLKRZTXEZJKIFH-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.87
Rot. Bonds4

About [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate

[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate (PubChem CID 2627267) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate.

Molecular Properties

Compound Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate
PubChem CID2627267
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate
SMILESN#Cc1cccc(C(=O)OCC(=O)NC(=O)NC2CCCCC2)c1
InChIInChI=1S/C17H19N3O4/c18-10-12-5-4-6-13(9-12)16(22)24-11-15(21)20-17(23)19-14-7-2-1-3-8-14/h4-6,9,14H,1-3,7-8,11H2,(H2,19,20,21,23)
InChIKeyGLKRZTXEZJKIFH-UHFFFAOYSA-N
XLogP1.87
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate?
The IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate (CID 2627267) is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate.
What is the SMILES notation for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate?
The canonical SMILES for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate is N#Cc1cccc(C(=O)OCC(=O)NC(=O)NC2CCCCC2)c1.
What is the InChIKey of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate?
The InChIKey is GLKRZTXEZJKIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c18-10-12-5-4-6-13(9-12)16(22)24-11-15(21)20-17(23)19-14-7-2-1-3-8-14/h4-6,9,14H,1-3,7-8,11H2,(H2,19,20,21,23).
What are the key properties of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate?
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate has a molecular weight of 329.36 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate is sourced from PubChem (CID 2627267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).