2-[3,5-bis[2-(ethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-ethylcarbamate

C18H30N6O9 — CID 59245417

IUPAC2-[3,5-bis[2-(ethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-ethylcarbamate
SMILESCCNC(=O)OCCn1c(=O)n(CCOC(=O)NCC)c(=O)n(CCOC(=O)NCC)c1=O
InChIInChI=1S/C18H30N6O9/c1-4-19-13(25)31-10-7-22-16(28)23(8-11-32-14(26)20-5-2)18(30)24(17(22)29)9-12-33-15(27)21-6-3/h4-12H2,1-3H3,(H,19,25)(H,20,26)(H,21,27)
InChIKeyOVBDMRKWQGNPRS-UHFFFAOYSA-N
MW474.47 g/mol
LogP-1.59
Rot. Bonds12

About 2-[3,5-bis[2-(ethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-ethylcarbamate

2-[3,5-bis[2-(ethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-ethylcarbamate (PubChem CID 59245417) has the molecular formula C18H30N6O9 and a molecular weight of 474.47 g/mol. Its IUPAC name is 2-[3,5-bis[2-(ethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-ethylcarbamate.

Molecular Properties

Compound Name2-[3,5-bis[2-(ethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-ethylcarbamate
PubChem CID59245417
Molecular FormulaC18H30N6O9
Molecular Weight474.47 g/mol
Exact Mass474.21
IUPAC Name2-[3,5-bis[2-(ethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-ethylcarbamate
SMILESCCNC(=O)OCCn1c(=O)n(CCOC(=O)NCC)c(=O)n(CCOC(=O)NCC)c1=O
InChIInChI=1S/C18H30N6O9/c1-4-19-13(25)31-10-7-22-16(28)23(8-11-32-14(26)20-5-2)18(30)24(17(22)29)9-12-33-15(27)21-6-3/h4-12H2,1-3H3,(H,19,25)(H,20,26)(H,21,27)
InChIKeyOVBDMRKWQGNPRS-UHFFFAOYSA-N
XLogP-1.59
TPSA180.99 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.47
LogP ≤ 5-1.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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 2-[3,5-bis[2-(ethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-ethylcarbamate?
The IUPAC name of 2-[3,5-bis[2-(ethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-ethylcarbamate (CID 59245417) is 2-[3,5-bis[2-(ethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-ethylcarbamate.
What is the SMILES notation for 2-[3,5-bis[2-(ethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-ethylcarbamate?
The canonical SMILES for 2-[3,5-bis[2-(ethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-ethylcarbamate is CCNC(=O)OCCn1c(=O)n(CCOC(=O)NCC)c(=O)n(CCOC(=O)NCC)c1=O.
What is the InChIKey of 2-[3,5-bis[2-(ethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-ethylcarbamate?
The InChIKey is OVBDMRKWQGNPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O9/c1-4-19-13(25)31-10-7-22-16(28)23(8-11-32-14(26)20-5-2)18(30)24(17(22)29)9-12-33-15(27)21-6-3/h4-12H2,1-3H3,(H,19,25)(H,20,26)(H,21,27).
What are the key properties of 2-[3,5-bis[2-(ethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-ethylcarbamate?
2-[3,5-bis[2-(ethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-ethylcarbamate has a molecular weight of 474.47 g/mol, XLogP of -1.59, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[2-(ethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-ethylcarbamate is sourced from PubChem (CID 59245417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).