6,6-diethyl-3-methyl-1,4,7-triazacyclododecane-2,5,8-trione

C14H25N3O3 — CID 123807922

IUPAC6,6-diethyl-3-methyl-1,4,7-triazacyclododecane-2,5,8-trione
SMILESCCC1(CC)NC(=O)CCCCNC(=O)C(C)NC1=O
InChIInChI=1S/C14H25N3O3/c1-4-14(5-2)13(20)16-10(3)12(19)15-9-7-6-8-11(18)17-14/h10H,4-9H2,1-3H3,(H,15,19)(H,16,20)(H,17,18)
InChIKeyHEXIXNXLSGUGRD-UHFFFAOYSA-N
MW283.37 g/mol
LogP0.47
Rot. Bonds2

About 6,6-diethyl-3-methyl-1,4,7-triazacyclododecane-2,5,8-trione

6,6-diethyl-3-methyl-1,4,7-triazacyclododecane-2,5,8-trione (PubChem CID 123807922) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is 6,6-diethyl-3-methyl-1,4,7-triazacyclododecane-2,5,8-trione.

Molecular Properties

Compound Name6,6-diethyl-3-methyl-1,4,7-triazacyclododecane-2,5,8-trione
PubChem CID123807922
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Name6,6-diethyl-3-methyl-1,4,7-triazacyclododecane-2,5,8-trione
SMILESCCC1(CC)NC(=O)CCCCNC(=O)C(C)NC1=O
InChIInChI=1S/C14H25N3O3/c1-4-14(5-2)13(20)16-10(3)12(19)15-9-7-6-8-11(18)17-14/h10H,4-9H2,1-3H3,(H,15,19)(H,16,20)(H,17,18)
InChIKeyHEXIXNXLSGUGRD-UHFFFAOYSA-N
XLogP0.47
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,6-diethyl-3-methyl-1,4,7-triazacyclododecane-2,5,8-trione?
The IUPAC name of 6,6-diethyl-3-methyl-1,4,7-triazacyclododecane-2,5,8-trione (CID 123807922) is 6,6-diethyl-3-methyl-1,4,7-triazacyclododecane-2,5,8-trione.
What is the SMILES notation for 6,6-diethyl-3-methyl-1,4,7-triazacyclododecane-2,5,8-trione?
The canonical SMILES for 6,6-diethyl-3-methyl-1,4,7-triazacyclododecane-2,5,8-trione is CCC1(CC)NC(=O)CCCCNC(=O)C(C)NC1=O.
What is the InChIKey of 6,6-diethyl-3-methyl-1,4,7-triazacyclododecane-2,5,8-trione?
The InChIKey is HEXIXNXLSGUGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-4-14(5-2)13(20)16-10(3)12(19)15-9-7-6-8-11(18)17-14/h10H,4-9H2,1-3H3,(H,15,19)(H,16,20)(H,17,18).
What are the key properties of 6,6-diethyl-3-methyl-1,4,7-triazacyclododecane-2,5,8-trione?
6,6-diethyl-3-methyl-1,4,7-triazacyclododecane-2,5,8-trione has a molecular weight of 283.37 g/mol, XLogP of 0.47, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-diethyl-3-methyl-1,4,7-triazacyclododecane-2,5,8-trione is sourced from PubChem (CID 123807922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).