1-hexan-3-yl-1,4-diazepane-2,5-dione

C11H20N2O2 — CID 64968950

IUPAC1-hexan-3-yl-1,4-diazepane-2,5-dione
SMILESCCCC(CC)N1CCC(=O)NCC1=O
InChIInChI=1S/C11H20N2O2/c1-3-5-9(4-2)13-7-6-10(14)12-8-11(13)15/h9H,3-8H2,1-2H3,(H,12,14)
InChIKeyDAGIDIQABMEFMV-UHFFFAOYSA-N
MW212.29 g/mol
LogP0.91
Rot. Bonds4

About 1-hexan-3-yl-1,4-diazepane-2,5-dione

1-hexan-3-yl-1,4-diazepane-2,5-dione (PubChem CID 64968950) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-hexan-3-yl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-hexan-3-yl-1,4-diazepane-2,5-dione
PubChem CID64968950
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name1-hexan-3-yl-1,4-diazepane-2,5-dione
SMILESCCCC(CC)N1CCC(=O)NCC1=O
InChIInChI=1S/C11H20N2O2/c1-3-5-9(4-2)13-7-6-10(14)12-8-11(13)15/h9H,3-8H2,1-2H3,(H,12,14)
InChIKeyDAGIDIQABMEFMV-UHFFFAOYSA-N
XLogP0.91
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 ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-hexan-3-ylpiperazine-2,5-dione
CID 64955992
1-[(3R)-hexan-3-yl]pyrrolidin-2-one
CID 142812030
1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione
CID 64966347
1-octan-4-ylpiperazine-2,5-dione
CID 106027657
4-hexan-3-yl-1,2,4-triazinan-3-one
CID 145049642
3,3-diethyl-1-(1-methoxypentan-2-yl)-1,4-diazepane-2,5-dione
CID 64972860
1-nonan-4-ylpiperazin-2-one
CID 129260157
1-decan-3-ylpyrrolidin-2-one
CID 175032444
1-(1-aminopentan-2-yl)pyrrolidin-2-one
CID 65191937
3-ethyl-3-methyl-1-pentan-3-yl-1,4-diazepane-2,5-dione
CID 64958170
3-methyl-1-pentan-3-yl-1,4-diazepane-2,5-dione
CID 64958129
1-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,4-diazepane-2,5-dione
CID 64973322

Frequently Asked Questions

What is the IUPAC name of 1-hexan-3-yl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-hexan-3-yl-1,4-diazepane-2,5-dione (CID 64968950) is 1-hexan-3-yl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-hexan-3-yl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-hexan-3-yl-1,4-diazepane-2,5-dione is CCCC(CC)N1CCC(=O)NCC1=O.
What is the InChIKey of 1-hexan-3-yl-1,4-diazepane-2,5-dione?
The InChIKey is DAGIDIQABMEFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-3-5-9(4-2)13-7-6-10(14)12-8-11(13)15/h9H,3-8H2,1-2H3,(H,12,14).
What are the key properties of 1-hexan-3-yl-1,4-diazepane-2,5-dione?
1-hexan-3-yl-1,4-diazepane-2,5-dione has a molecular weight of 212.29 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexan-3-yl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64968950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).