3-butan-2-yl-1-but-3-enyl-1,4-diazepane-2,5-dione

C13H22N2O2 — CID 113466179

IUPAC3-butan-2-yl-1-but-3-enyl-1,4-diazepane-2,5-dione
SMILESC=CCCN1CCC(=O)NC(C(C)CC)C1=O
InChIInChI=1S/C13H22N2O2/c1-4-6-8-15-9-7-11(16)14-12(13(15)17)10(3)5-2/h4,10,12H,1,5-9H2,2-3H3,(H,14,16)
InChIKeyFRYBUCNYZQNIHD-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.33
Rot. Bonds5

About 3-butan-2-yl-1-but-3-enyl-1,4-diazepane-2,5-dione

3-butan-2-yl-1-but-3-enyl-1,4-diazepane-2,5-dione (PubChem CID 113466179) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-butan-2-yl-1-but-3-enyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-1-but-3-enyl-1,4-diazepane-2,5-dione
PubChem CID113466179
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name3-butan-2-yl-1-but-3-enyl-1,4-diazepane-2,5-dione
SMILESC=CCCN1CCC(=O)NC(C(C)CC)C1=O
InChIInChI=1S/C13H22N2O2/c1-4-6-8-15-9-7-11(16)14-12(13(15)17)10(3)5-2/h4,10,12H,1,5-9H2,2-3H3,(H,14,16)
InChIKeyFRYBUCNYZQNIHD-UHFFFAOYSA-N
XLogP1.33
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-butan-2-yl-1-prop-2-enyl-1,4-diazepane-2,5-dione
CID 64884724
3-butan-2-yl-1-(5-methylhexyl)-1,4-diazepane-2,5-dione
CID 115327141
3-butan-2-yl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane-2,5-dione
CID 64882558
3-butan-2-yl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione
CID 64883530
3-butan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione
CID 64884117
3-butan-2-yl-1-cycloheptyl-1,4-diazepane-2,5-dione
CID 64959828
3-butan-2-yl-1-(1-methylpiperidin-4-yl)-1,4-diazepane-2,5-dione
CID 64960078
3-butan-2-yl-1-methylpiperazine-2,5-dione
CID 64880533
3-butan-2-yl-1-[(4-chlorophenyl)methyl]-1,4-diazepane-2,5-dione
CID 64883147
3-butan-2-yl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepane-2,5-dione
CID 106422000
3-butan-2-yl-1-(2-pyridin-2-ylethyl)-1,4-diazepane-2,5-dione
CID 64962427
3-butan-2-yl-1-(2-methoxyethyl)piperazine-2,5-dione
CID 64881503

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-but-3-enyl-1,4-diazepane-2,5-dione?
The IUPAC name of 3-butan-2-yl-1-but-3-enyl-1,4-diazepane-2,5-dione (CID 113466179) is 3-butan-2-yl-1-but-3-enyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-1-but-3-enyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-butan-2-yl-1-but-3-enyl-1,4-diazepane-2,5-dione is C=CCCN1CCC(=O)NC(C(C)CC)C1=O.
What is the InChIKey of 3-butan-2-yl-1-but-3-enyl-1,4-diazepane-2,5-dione?
The InChIKey is FRYBUCNYZQNIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-4-6-8-15-9-7-11(16)14-12(13(15)17)10(3)5-2/h4,10,12H,1,5-9H2,2-3H3,(H,14,16).
What are the key properties of 3-butan-2-yl-1-but-3-enyl-1,4-diazepane-2,5-dione?
3-butan-2-yl-1-but-3-enyl-1,4-diazepane-2,5-dione has a molecular weight of 238.33 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-but-3-enyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 113466179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).