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

C12H20N2O2 — CID 64884724

IUPAC3-butan-2-yl-1-prop-2-enyl-1,4-diazepane-2,5-dione
SMILESC=CCN1CCC(=O)NC(C(C)CC)C1=O
InChIInChI=1S/C12H20N2O2/c1-4-7-14-8-6-10(15)13-11(12(14)16)9(3)5-2/h4,9,11H,1,5-8H2,2-3H3,(H,13,15)
InChIKeyDMOJFJQLCZAOBK-UHFFFAOYSA-N
MW224.30 g/mol
LogP0.94
Rot. Bonds4

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

3-butan-2-yl-1-prop-2-enyl-1,4-diazepane-2,5-dione (PubChem CID 64884724) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-butan-2-yl-1-prop-2-enyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-1-prop-2-enyl-1,4-diazepane-2,5-dione
PubChem CID64884724
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name3-butan-2-yl-1-prop-2-enyl-1,4-diazepane-2,5-dione
SMILESC=CCN1CCC(=O)NC(C(C)CC)C1=O
InChIInChI=1S/C12H20N2O2/c1-4-7-14-8-6-10(15)13-11(12(14)16)9(3)5-2/h4,9,11H,1,5-8H2,2-3H3,(H,13,15)
InChIKeyDMOJFJQLCZAOBK-UHFFFAOYSA-N
XLogP0.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.94
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-but-3-enyl-1,4-diazepane-2,5-dione
CID 113466179
3-butan-2-yl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione
CID 64883530
3-butan-2-yl-1-cycloheptyl-1,4-diazepane-2,5-dione
CID 64959828
3-butan-2-yl-1-(5-methylhexyl)-1,4-diazepane-2,5-dione
CID 115327141
3-butan-2-yl-1-[(4-chlorophenyl)methyl]-1,4-diazepane-2,5-dione
CID 64883147
3-butan-2-yl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane-2,5-dione
CID 64882558
3-butan-2-yl-1-(1-methylpiperidin-4-yl)-1,4-diazepane-2,5-dione
CID 64960078
3-butan-2-yl-1-(3,3-dimethylbutan-2-yl)-1,4-diazepane-2,5-dione
CID 104830298
3-butan-2-yl-1-(2-pyridin-2-ylethyl)-1,4-diazepane-2,5-dione
CID 64962427
3-butan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione
CID 64884117
3-butan-2-yl-1-methylpiperazine-2,5-dione
CID 64880533
3-butan-2-yl-1-pyridin-3-yl-1,4-diazepane-2,5-dione
CID 64956259

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-prop-2-enyl-1,4-diazepane-2,5-dione?
The IUPAC name of 3-butan-2-yl-1-prop-2-enyl-1,4-diazepane-2,5-dione (CID 64884724) is 3-butan-2-yl-1-prop-2-enyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-1-prop-2-enyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-butan-2-yl-1-prop-2-enyl-1,4-diazepane-2,5-dione is C=CCN1CCC(=O)NC(C(C)CC)C1=O.
What is the InChIKey of 3-butan-2-yl-1-prop-2-enyl-1,4-diazepane-2,5-dione?
The InChIKey is DMOJFJQLCZAOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-4-7-14-8-6-10(15)13-11(12(14)16)9(3)5-2/h4,9,11H,1,5-8H2,2-3H3,(H,13,15).
What are the key properties of 3-butan-2-yl-1-prop-2-enyl-1,4-diazepane-2,5-dione?
3-butan-2-yl-1-prop-2-enyl-1,4-diazepane-2,5-dione has a molecular weight of 224.30 g/mol, XLogP of 0.94, 4 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-prop-2-enyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64884724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).