3-butyl-6-ethyl-1,3-diazepane-2,4-dione

C11H20N2O2 — CID 81071805

IUPAC3-butyl-6-ethyl-1,3-diazepane-2,4-dione
SMILESCCCCN1C(=O)CC(CC)CNC1=O
InChIInChI=1S/C11H20N2O2/c1-3-5-6-13-10(14)7-9(4-2)8-12-11(13)15/h9H,3-8H2,1-2H3,(H,12,15)
InChIKeyAKRMJAJNCXJVQE-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.75
Rot. Bonds4

About 3-butyl-6-ethyl-1,3-diazepane-2,4-dione

3-butyl-6-ethyl-1,3-diazepane-2,4-dione (PubChem CID 81071805) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-butyl-6-ethyl-1,3-diazepane-2,4-dione.

Molecular Properties

Compound Name3-butyl-6-ethyl-1,3-diazepane-2,4-dione
PubChem CID81071805
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name3-butyl-6-ethyl-1,3-diazepane-2,4-dione
SMILESCCCCN1C(=O)CC(CC)CNC1=O
InChIInChI=1S/C11H20N2O2/c1-3-5-6-13-10(14)7-9(4-2)8-12-11(13)15/h9H,3-8H2,1-2H3,(H,12,15)
InChIKeyAKRMJAJNCXJVQE-UHFFFAOYSA-N
XLogP1.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-ethyl-1,3-diazepane-2,4-dione?
The IUPAC name of 3-butyl-6-ethyl-1,3-diazepane-2,4-dione (CID 81071805) is 3-butyl-6-ethyl-1,3-diazepane-2,4-dione.
What is the SMILES notation for 3-butyl-6-ethyl-1,3-diazepane-2,4-dione?
The canonical SMILES for 3-butyl-6-ethyl-1,3-diazepane-2,4-dione is CCCCN1C(=O)CC(CC)CNC1=O.
What is the InChIKey of 3-butyl-6-ethyl-1,3-diazepane-2,4-dione?
The InChIKey is AKRMJAJNCXJVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-3-5-6-13-10(14)7-9(4-2)8-12-11(13)15/h9H,3-8H2,1-2H3,(H,12,15).
What are the key properties of 3-butyl-6-ethyl-1,3-diazepane-2,4-dione?
3-butyl-6-ethyl-1,3-diazepane-2,4-dione has a molecular weight of 212.29 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-ethyl-1,3-diazepane-2,4-dione is sourced from PubChem (CID 81071805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).