propyl 2-[3,5-bis(2-oxo-2-propoxyethyl)-1,3,5-triazinan-1-yl]acetate

C18H33N3O6 — CID 13255233

IUPACpropyl 2-[3,5-bis(2-oxo-2-propoxyethyl)-1,3,5-triazinan-1-yl]acetate
SMILESCCCOC(=O)CN1CN(CC(=O)OCCC)CN(CC(=O)OCCC)C1
InChIInChI=1S/C18H33N3O6/c1-4-7-25-16(22)10-19-13-20(11-17(23)26-8-5-2)15-21(14-19)12-18(24)27-9-6-3/h4-15H2,1-3H3
InChIKeyISOSQKDUIHCKBI-UHFFFAOYSA-N
MW387.48 g/mol
LogP0.64
Rot. Bonds12

About propyl 2-[3,5-bis(2-oxo-2-propoxyethyl)-1,3,5-triazinan-1-yl]acetate

propyl 2-[3,5-bis(2-oxo-2-propoxyethyl)-1,3,5-triazinan-1-yl]acetate (PubChem CID 13255233) has the molecular formula C18H33N3O6 and a molecular weight of 387.48 g/mol. Its IUPAC name is propyl 2-[3,5-bis(2-oxo-2-propoxyethyl)-1,3,5-triazinan-1-yl]acetate.

Molecular Properties

Compound Namepropyl 2-[3,5-bis(2-oxo-2-propoxyethyl)-1,3,5-triazinan-1-yl]acetate
PubChem CID13255233
Molecular FormulaC18H33N3O6
Molecular Weight387.48 g/mol
Exact Mass387.24
IUPAC Namepropyl 2-[3,5-bis(2-oxo-2-propoxyethyl)-1,3,5-triazinan-1-yl]acetate
SMILESCCCOC(=O)CN1CN(CC(=O)OCCC)CN(CC(=O)OCCC)C1
InChIInChI=1S/C18H33N3O6/c1-4-7-25-16(22)10-19-13-20(11-17(23)26-8-5-2)15-21(14-19)12-18(24)27-9-6-3/h4-15H2,1-3H3
InChIKeyISOSQKDUIHCKBI-UHFFFAOYSA-N
XLogP0.64
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl 2-[3,5-bis(2-oxo-2-propoxyethyl)-1,3,5-triazinan-1-yl]acetate?
The IUPAC name of propyl 2-[3,5-bis(2-oxo-2-propoxyethyl)-1,3,5-triazinan-1-yl]acetate (CID 13255233) is propyl 2-[3,5-bis(2-oxo-2-propoxyethyl)-1,3,5-triazinan-1-yl]acetate.
What is the SMILES notation for propyl 2-[3,5-bis(2-oxo-2-propoxyethyl)-1,3,5-triazinan-1-yl]acetate?
The canonical SMILES for propyl 2-[3,5-bis(2-oxo-2-propoxyethyl)-1,3,5-triazinan-1-yl]acetate is CCCOC(=O)CN1CN(CC(=O)OCCC)CN(CC(=O)OCCC)C1.
What is the InChIKey of propyl 2-[3,5-bis(2-oxo-2-propoxyethyl)-1,3,5-triazinan-1-yl]acetate?
The InChIKey is ISOSQKDUIHCKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O6/c1-4-7-25-16(22)10-19-13-20(11-17(23)26-8-5-2)15-21(14-19)12-18(24)27-9-6-3/h4-15H2,1-3H3.
What are the key properties of propyl 2-[3,5-bis(2-oxo-2-propoxyethyl)-1,3,5-triazinan-1-yl]acetate?
propyl 2-[3,5-bis(2-oxo-2-propoxyethyl)-1,3,5-triazinan-1-yl]acetate has a molecular weight of 387.48 g/mol, XLogP of 0.64, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[3,5-bis(2-oxo-2-propoxyethyl)-1,3,5-triazinan-1-yl]acetate is sourced from PubChem (CID 13255233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).