[3-[4-[(dibutylamino)methyl]triazol-1-yl]-2-hydroxypropyl] cyclohexanecarboxylate

C21H38N4O3 — CID 46862718

IUPAC[3-[4-[(dibutylamino)methyl]triazol-1-yl]-2-hydroxypropyl] cyclohexanecarboxylate
SMILESCCCCN(CCCC)Cc1cn(CC(O)COC(=O)C2CCCCC2)nn1
InChIInChI=1S/C21H38N4O3/c1-3-5-12-24(13-6-4-2)14-19-15-25(23-22-19)16-20(26)17-28-21(27)18-10-8-7-9-11-18/h15,18,20,26H,3-14,16-17H2,1-2H3
InChIKeyUCOZNZCDOWBCEI-UHFFFAOYSA-N
MW394.56 g/mol
LogP3.16
Rot. Bonds13

About [3-[4-[(dibutylamino)methyl]triazol-1-yl]-2-hydroxypropyl] cyclohexanecarboxylate

[3-[4-[(dibutylamino)methyl]triazol-1-yl]-2-hydroxypropyl] cyclohexanecarboxylate (PubChem CID 46862718) has the molecular formula C21H38N4O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is [3-[4-[(dibutylamino)methyl]triazol-1-yl]-2-hydroxypropyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[3-[4-[(dibutylamino)methyl]triazol-1-yl]-2-hydroxypropyl] cyclohexanecarboxylate
PubChem CID46862718
Molecular FormulaC21H38N4O3
Molecular Weight394.56 g/mol
Exact Mass394.29
IUPAC Name[3-[4-[(dibutylamino)methyl]triazol-1-yl]-2-hydroxypropyl] cyclohexanecarboxylate
SMILESCCCCN(CCCC)Cc1cn(CC(O)COC(=O)C2CCCCC2)nn1
InChIInChI=1S/C21H38N4O3/c1-3-5-12-24(13-6-4-2)14-19-15-25(23-22-19)16-20(26)17-28-21(27)18-10-8-7-9-11-18/h15,18,20,26H,3-14,16-17H2,1-2H3
InChIKeyUCOZNZCDOWBCEI-UHFFFAOYSA-N
XLogP3.16
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[(dibutylamino)methyl]triazol-1-yl]-2-hydroxypropyl] cyclohexanecarboxylate?
The IUPAC name of [3-[4-[(dibutylamino)methyl]triazol-1-yl]-2-hydroxypropyl] cyclohexanecarboxylate (CID 46862718) is [3-[4-[(dibutylamino)methyl]triazol-1-yl]-2-hydroxypropyl] cyclohexanecarboxylate.
What is the SMILES notation for [3-[4-[(dibutylamino)methyl]triazol-1-yl]-2-hydroxypropyl] cyclohexanecarboxylate?
The canonical SMILES for [3-[4-[(dibutylamino)methyl]triazol-1-yl]-2-hydroxypropyl] cyclohexanecarboxylate is CCCCN(CCCC)Cc1cn(CC(O)COC(=O)C2CCCCC2)nn1.
What is the InChIKey of [3-[4-[(dibutylamino)methyl]triazol-1-yl]-2-hydroxypropyl] cyclohexanecarboxylate?
The InChIKey is UCOZNZCDOWBCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O3/c1-3-5-12-24(13-6-4-2)14-19-15-25(23-22-19)16-20(26)17-28-21(27)18-10-8-7-9-11-18/h15,18,20,26H,3-14,16-17H2,1-2H3.
What are the key properties of [3-[4-[(dibutylamino)methyl]triazol-1-yl]-2-hydroxypropyl] cyclohexanecarboxylate?
[3-[4-[(dibutylamino)methyl]triazol-1-yl]-2-hydroxypropyl] cyclohexanecarboxylate has a molecular weight of 394.56 g/mol, XLogP of 3.16, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(dibutylamino)methyl]triazol-1-yl]-2-hydroxypropyl] cyclohexanecarboxylate is sourced from PubChem (CID 46862718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).