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

C16H21N5O3 — CID 647947

IUPAC2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]ethyl benzoate
SMILESCN(C)c1nc(OCCOC(=O)c2ccccc2)nc(N(C)C)n1
InChIInChI=1S/C16H21N5O3/c1-20(2)14-17-15(21(3)4)19-16(18-14)24-11-10-23-13(22)12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3
InChIKeyGXHCYLBSTKBISE-UHFFFAOYSA-N
MW331.38 g/mol
LogP1.24
Rot. Bonds7

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

2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]ethyl benzoate (PubChem CID 647947) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]ethyl benzoate.

Molecular Properties

Compound Name2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]ethyl benzoate
PubChem CID647947
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]ethyl benzoate
SMILESCN(C)c1nc(OCCOC(=O)c2ccccc2)nc(N(C)C)n1
InChIInChI=1S/C16H21N5O3/c1-20(2)14-17-15(21(3)4)19-16(18-14)24-11-10-23-13(22)12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3
InChIKeyGXHCYLBSTKBISE-UHFFFAOYSA-N
XLogP1.24
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]ethyl benzoate?
The IUPAC name of 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]ethyl benzoate (CID 647947) is 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]ethyl benzoate.
What is the SMILES notation for 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]ethyl benzoate?
The canonical SMILES for 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]ethyl benzoate is CN(C)c1nc(OCCOC(=O)c2ccccc2)nc(N(C)C)n1.
What is the InChIKey of 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]ethyl benzoate?
The InChIKey is GXHCYLBSTKBISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-20(2)14-17-15(21(3)4)19-16(18-14)24-11-10-23-13(22)12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3.
What are the key properties of 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]ethyl benzoate?
2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]ethyl benzoate has a molecular weight of 331.38 g/mol, XLogP of 1.24, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]ethyl benzoate is sourced from PubChem (CID 647947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).