[2-[4-[(dibutylamino)methyl]triazol-1-yl]cyclohexyl] 2-phenoxyacetate

C25H38N4O3 — CID 57398896

IUPAC[2-[4-[(dibutylamino)methyl]triazol-1-yl]cyclohexyl] 2-phenoxyacetate
SMILESCCCCN(CCCC)Cc1cn(C2CCCCC2OC(=O)COc2ccccc2)nn1
InChIInChI=1S/C25H38N4O3/c1-3-5-16-28(17-6-4-2)18-21-19-29(27-26-21)23-14-10-11-15-24(23)32-25(30)20-31-22-12-8-7-9-13-22/h7-9,12-13,19,23-24H,3-6,10-11,14-18,20H2,1-2H3
InChIKeyIVMGEQGVQJWUQJ-UHFFFAOYSA-N
MW442.60 g/mol
LogP4.79
Rot. Bonds13

About [2-[4-[(dibutylamino)methyl]triazol-1-yl]cyclohexyl] 2-phenoxyacetate

[2-[4-[(dibutylamino)methyl]triazol-1-yl]cyclohexyl] 2-phenoxyacetate (PubChem CID 57398896) has the molecular formula C25H38N4O3 and a molecular weight of 442.60 g/mol. Its IUPAC name is [2-[4-[(dibutylamino)methyl]triazol-1-yl]cyclohexyl] 2-phenoxyacetate.

Molecular Properties

Compound Name[2-[4-[(dibutylamino)methyl]triazol-1-yl]cyclohexyl] 2-phenoxyacetate
PubChem CID57398896
Molecular FormulaC25H38N4O3
Molecular Weight442.60 g/mol
Exact Mass442.29
IUPAC Name[2-[4-[(dibutylamino)methyl]triazol-1-yl]cyclohexyl] 2-phenoxyacetate
SMILESCCCCN(CCCC)Cc1cn(C2CCCCC2OC(=O)COc2ccccc2)nn1
InChIInChI=1S/C25H38N4O3/c1-3-5-16-28(17-6-4-2)18-21-19-29(27-26-21)23-14-10-11-15-24(23)32-25(30)20-31-22-12-8-7-9-13-22/h7-9,12-13,19,23-24H,3-6,10-11,14-18,20H2,1-2H3
InChIKeyIVMGEQGVQJWUQJ-UHFFFAOYSA-N
XLogP4.79
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[(dibutylamino)methyl]triazol-1-yl]cyclohexyl] 2-phenoxyacetate?
The IUPAC name of [2-[4-[(dibutylamino)methyl]triazol-1-yl]cyclohexyl] 2-phenoxyacetate (CID 57398896) is [2-[4-[(dibutylamino)methyl]triazol-1-yl]cyclohexyl] 2-phenoxyacetate.
What is the SMILES notation for [2-[4-[(dibutylamino)methyl]triazol-1-yl]cyclohexyl] 2-phenoxyacetate?
The canonical SMILES for [2-[4-[(dibutylamino)methyl]triazol-1-yl]cyclohexyl] 2-phenoxyacetate is CCCCN(CCCC)Cc1cn(C2CCCCC2OC(=O)COc2ccccc2)nn1.
What is the InChIKey of [2-[4-[(dibutylamino)methyl]triazol-1-yl]cyclohexyl] 2-phenoxyacetate?
The InChIKey is IVMGEQGVQJWUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O3/c1-3-5-16-28(17-6-4-2)18-21-19-29(27-26-21)23-14-10-11-15-24(23)32-25(30)20-31-22-12-8-7-9-13-22/h7-9,12-13,19,23-24H,3-6,10-11,14-18,20H2,1-2H3.
What are the key properties of [2-[4-[(dibutylamino)methyl]triazol-1-yl]cyclohexyl] 2-phenoxyacetate?
[2-[4-[(dibutylamino)methyl]triazol-1-yl]cyclohexyl] 2-phenoxyacetate has a molecular weight of 442.60 g/mol, XLogP of 4.79, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(dibutylamino)methyl]triazol-1-yl]cyclohexyl] 2-phenoxyacetate is sourced from PubChem (CID 57398896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).