ethyl 3-[4,6-bis(3-ethoxy-3-oxopropyl)-1,3,5-triazinan-2-yl]propanoate

C18H33N3O6 — CID 558531

IUPACethyl 3-[4,6-bis(3-ethoxy-3-oxopropyl)-1,3,5-triazinan-2-yl]propanoate
SMILESCCOC(=O)CCC1NC(CCC(=O)OCC)NC(CCC(=O)OCC)N1
InChIInChI=1S/C18H33N3O6/c1-4-25-16(22)10-7-13-19-14(8-11-17(23)26-5-2)21-15(20-13)9-12-18(24)27-6-3/h13-15,19-21H,4-12H2,1-3H3
InChIKeyYSCCFIBCVFFQTE-UHFFFAOYSA-N
MW387.48 g/mol
LogP0.78
Rot. Bonds12

About ethyl 3-[4,6-bis(3-ethoxy-3-oxopropyl)-1,3,5-triazinan-2-yl]propanoate

ethyl 3-[4,6-bis(3-ethoxy-3-oxopropyl)-1,3,5-triazinan-2-yl]propanoate (PubChem CID 558531) has the molecular formula C18H33N3O6 and a molecular weight of 387.48 g/mol. Its IUPAC name is ethyl 3-[4,6-bis(3-ethoxy-3-oxopropyl)-1,3,5-triazinan-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4,6-bis(3-ethoxy-3-oxopropyl)-1,3,5-triazinan-2-yl]propanoate
PubChem CID558531
Molecular FormulaC18H33N3O6
Molecular Weight387.48 g/mol
Exact Mass387.24
IUPAC Nameethyl 3-[4,6-bis(3-ethoxy-3-oxopropyl)-1,3,5-triazinan-2-yl]propanoate
SMILESCCOC(=O)CCC1NC(CCC(=O)OCC)NC(CCC(=O)OCC)N1
InChIInChI=1S/C18H33N3O6/c1-4-25-16(22)10-7-13-19-14(8-11-17(23)26-5-2)21-15(20-13)9-12-18(24)27-6-3/h13-15,19-21H,4-12H2,1-3H3
InChIKeyYSCCFIBCVFFQTE-UHFFFAOYSA-N
XLogP0.78
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 50.78
H-Bond Donors ≤ 53
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 ethyl 3-[4,6-bis(3-ethoxy-3-oxopropyl)-1,3,5-triazinan-2-yl]propanoate?
The IUPAC name of ethyl 3-[4,6-bis(3-ethoxy-3-oxopropyl)-1,3,5-triazinan-2-yl]propanoate (CID 558531) is ethyl 3-[4,6-bis(3-ethoxy-3-oxopropyl)-1,3,5-triazinan-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[4,6-bis(3-ethoxy-3-oxopropyl)-1,3,5-triazinan-2-yl]propanoate?
The canonical SMILES for ethyl 3-[4,6-bis(3-ethoxy-3-oxopropyl)-1,3,5-triazinan-2-yl]propanoate is CCOC(=O)CCC1NC(CCC(=O)OCC)NC(CCC(=O)OCC)N1.
What is the InChIKey of ethyl 3-[4,6-bis(3-ethoxy-3-oxopropyl)-1,3,5-triazinan-2-yl]propanoate?
The InChIKey is YSCCFIBCVFFQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O6/c1-4-25-16(22)10-7-13-19-14(8-11-17(23)26-5-2)21-15(20-13)9-12-18(24)27-6-3/h13-15,19-21H,4-12H2,1-3H3.
What are the key properties of ethyl 3-[4,6-bis(3-ethoxy-3-oxopropyl)-1,3,5-triazinan-2-yl]propanoate?
ethyl 3-[4,6-bis(3-ethoxy-3-oxopropyl)-1,3,5-triazinan-2-yl]propanoate has a molecular weight of 387.48 g/mol, XLogP of 0.78, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4,6-bis(3-ethoxy-3-oxopropyl)-1,3,5-triazinan-2-yl]propanoate is sourced from PubChem (CID 558531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).