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

C22H38N6O9 — CID 59245421

IUPAC2-[3-[2-(diethylcarbamoyloxy)ethyl]-5-[2-(ethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-diethylcarbamate
SMILESCCNC(=O)OCCn1c(=O)n(CCOC(=O)N(CC)CC)c(=O)n(CCOC(=O)N(CC)CC)c1=O
InChIInChI=1S/C22H38N6O9/c1-6-23-17(29)35-14-11-26-18(30)27(12-15-36-21(33)24(7-2)8-3)20(32)28(19(26)31)13-16-37-22(34)25(9-4)10-5/h6-16H2,1-5H3,(H,23,29)
InChIKeySUEYSZQYZNZWOV-UHFFFAOYSA-N
MW530.58 g/mol
LogP-0.13
Rot. Bonds14

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

2-[3-[2-(diethylcarbamoyloxy)ethyl]-5-[2-(ethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-diethylcarbamate (PubChem CID 59245421) has the molecular formula C22H38N6O9 and a molecular weight of 530.58 g/mol. Its IUPAC name is 2-[3-[2-(diethylcarbamoyloxy)ethyl]-5-[2-(ethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-diethylcarbamate.

Molecular Properties

Compound Name2-[3-[2-(diethylcarbamoyloxy)ethyl]-5-[2-(ethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-diethylcarbamate
PubChem CID59245421
Molecular FormulaC22H38N6O9
Molecular Weight530.58 g/mol
Exact Mass530.27
IUPAC Name2-[3-[2-(diethylcarbamoyloxy)ethyl]-5-[2-(ethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-diethylcarbamate
SMILESCCNC(=O)OCCn1c(=O)n(CCOC(=O)N(CC)CC)c(=O)n(CCOC(=O)N(CC)CC)c1=O
InChIInChI=1S/C22H38N6O9/c1-6-23-17(29)35-14-11-26-18(30)27(12-15-36-21(33)24(7-2)8-3)20(32)28(19(26)31)13-16-37-22(34)25(9-4)10-5/h6-16H2,1-5H3,(H,23,29)
InChIKeySUEYSZQYZNZWOV-UHFFFAOYSA-N
XLogP-0.13
TPSA163.41 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.58
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
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-[2-(diethylcarbamoyloxy)ethyl]-5-[2-(ethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-diethylcarbamate?
The IUPAC name of 2-[3-[2-(diethylcarbamoyloxy)ethyl]-5-[2-(ethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-diethylcarbamate (CID 59245421) is 2-[3-[2-(diethylcarbamoyloxy)ethyl]-5-[2-(ethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-diethylcarbamate.
What is the SMILES notation for 2-[3-[2-(diethylcarbamoyloxy)ethyl]-5-[2-(ethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-diethylcarbamate?
The canonical SMILES for 2-[3-[2-(diethylcarbamoyloxy)ethyl]-5-[2-(ethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-diethylcarbamate is CCNC(=O)OCCn1c(=O)n(CCOC(=O)N(CC)CC)c(=O)n(CCOC(=O)N(CC)CC)c1=O.
What is the InChIKey of 2-[3-[2-(diethylcarbamoyloxy)ethyl]-5-[2-(ethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-diethylcarbamate?
The InChIKey is SUEYSZQYZNZWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O9/c1-6-23-17(29)35-14-11-26-18(30)27(12-15-36-21(33)24(7-2)8-3)20(32)28(19(26)31)13-16-37-22(34)25(9-4)10-5/h6-16H2,1-5H3,(H,23,29).
What are the key properties of 2-[3-[2-(diethylcarbamoyloxy)ethyl]-5-[2-(ethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-diethylcarbamate?
2-[3-[2-(diethylcarbamoyloxy)ethyl]-5-[2-(ethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-diethylcarbamate has a molecular weight of 530.58 g/mol, XLogP of -0.13, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(diethylcarbamoyloxy)ethyl]-5-[2-(ethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-diethylcarbamate is sourced from PubChem (CID 59245421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).