ethyl 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate

C22H29N5O3 — CID 23607177

IUPACethyl 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCCOC(=O)c1ccc(Oc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1
InChIInChI=1S/C22H29N5O3/c1-2-29-19(28)17-9-11-18(12-10-17)30-22-24-20(26-13-5-3-6-14-26)23-21(25-22)27-15-7-4-8-16-27/h9-12H,2-8,13-16H2,1H3
InChIKeyUEPQHRRWBYKXMR-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.82
Rot. Bonds6

About ethyl 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate

ethyl 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate (PubChem CID 23607177) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is ethyl 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate
PubChem CID23607177
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Nameethyl 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCCOC(=O)c1ccc(Oc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1
InChIInChI=1S/C22H29N5O3/c1-2-29-19(28)17-9-11-18(12-10-17)30-22-24-20(26-13-5-3-6-14-26)23-21(25-22)27-15-7-4-8-16-27/h9-12H,2-8,13-16H2,1H3
InChIKeyUEPQHRRWBYKXMR-UHFFFAOYSA-N
XLogP3.82
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate?
The IUPAC name of ethyl 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate (CID 23607177) is ethyl 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate.
What is the SMILES notation for ethyl 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate?
The canonical SMILES for ethyl 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate is CCOC(=O)c1ccc(Oc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1.
What is the InChIKey of ethyl 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate?
The InChIKey is UEPQHRRWBYKXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-2-29-19(28)17-9-11-18(12-10-17)30-22-24-20(26-13-5-3-6-14-26)23-21(25-22)27-15-7-4-8-16-27/h9-12H,2-8,13-16H2,1H3.
What are the key properties of ethyl 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate?
ethyl 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate has a molecular weight of 411.51 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate is sourced from PubChem (CID 23607177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).