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

C18H33N3O6 — CID 12633654

IUPACethyl 3-[3,5-bis(3-ethoxy-3-oxopropyl)-1,3,5-triazinan-1-yl]propanoate
SMILESCCOC(=O)CCN1CN(CCC(=O)OCC)CN(CCC(=O)OCC)C1
InChIInChI=1S/C18H33N3O6/c1-4-25-16(22)7-10-19-13-20(11-8-17(23)26-5-2)15-21(14-19)12-9-18(24)27-6-3/h4-15H2,1-3H3
InChIKeyWJHGPJFOAZZOHI-UHFFFAOYSA-N
MW387.48 g/mol
LogP0.64
Rot. Bonds12

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

ethyl 3-[3,5-bis(3-ethoxy-3-oxopropyl)-1,3,5-triazinan-1-yl]propanoate (PubChem CID 12633654) has the molecular formula C18H33N3O6 and a molecular weight of 387.48 g/mol. Its IUPAC name is ethyl 3-[3,5-bis(3-ethoxy-3-oxopropyl)-1,3,5-triazinan-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3,5-bis(3-ethoxy-3-oxopropyl)-1,3,5-triazinan-1-yl]propanoate
PubChem CID12633654
Molecular FormulaC18H33N3O6
Molecular Weight387.48 g/mol
Exact Mass387.24
IUPAC Nameethyl 3-[3,5-bis(3-ethoxy-3-oxopropyl)-1,3,5-triazinan-1-yl]propanoate
SMILESCCOC(=O)CCN1CN(CCC(=O)OCC)CN(CCC(=O)OCC)C1
InChIInChI=1S/C18H33N3O6/c1-4-25-16(22)7-10-19-13-20(11-8-17(23)26-5-2)15-21(14-19)12-9-18(24)27-6-3/h4-15H2,1-3H3
InChIKeyWJHGPJFOAZZOHI-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'}

Analyze ethyl 3-[3,5-bis(3-ethoxy-3-oxopropyl)-1,3,5-triazinan-1-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3,5-bis(3-ethoxy-3-oxopropyl)-1,3,5-triazinan-1-yl]propanoate?
The IUPAC name of ethyl 3-[3,5-bis(3-ethoxy-3-oxopropyl)-1,3,5-triazinan-1-yl]propanoate (CID 12633654) is ethyl 3-[3,5-bis(3-ethoxy-3-oxopropyl)-1,3,5-triazinan-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[3,5-bis(3-ethoxy-3-oxopropyl)-1,3,5-triazinan-1-yl]propanoate?
The canonical SMILES for ethyl 3-[3,5-bis(3-ethoxy-3-oxopropyl)-1,3,5-triazinan-1-yl]propanoate is CCOC(=O)CCN1CN(CCC(=O)OCC)CN(CCC(=O)OCC)C1.
What is the InChIKey of ethyl 3-[3,5-bis(3-ethoxy-3-oxopropyl)-1,3,5-triazinan-1-yl]propanoate?
The InChIKey is WJHGPJFOAZZOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O6/c1-4-25-16(22)7-10-19-13-20(11-8-17(23)26-5-2)15-21(14-19)12-9-18(24)27-6-3/h4-15H2,1-3H3.
What are the key properties of ethyl 3-[3,5-bis(3-ethoxy-3-oxopropyl)-1,3,5-triazinan-1-yl]propanoate?
ethyl 3-[3,5-bis(3-ethoxy-3-oxopropyl)-1,3,5-triazinan-1-yl]propanoate 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 ethyl 3-[3,5-bis(3-ethoxy-3-oxopropyl)-1,3,5-triazinan-1-yl]propanoate is sourced from PubChem (CID 12633654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).