3,3-diethyl-1-[(E)-pent-3-enyl]-1,4-diazepane-2,5-dione

C14H24N2O2 — CID 113466165

IUPAC3,3-diethyl-1-[(E)-pent-3-enyl]-1,4-diazepane-2,5-dione
SMILESC/C=C/CCN1CCC(=O)NC(CC)(CC)C1=O
InChIInChI=1S/C14H24N2O2/c1-4-7-8-10-16-11-9-12(17)15-14(5-2,6-3)13(16)18/h4,7H,5-6,8-11H2,1-3H3,(H,15,17)/b7-4+
InChIKeyQIORHLODYRSNMZ-QPJJXVBHSA-N
MW252.36 g/mol
LogP1.86
Rot. Bonds5

About 3,3-diethyl-1-[(E)-pent-3-enyl]-1,4-diazepane-2,5-dione

3,3-diethyl-1-[(E)-pent-3-enyl]-1,4-diazepane-2,5-dione (PubChem CID 113466165) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 3,3-diethyl-1-[(E)-pent-3-enyl]-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3,3-diethyl-1-[(E)-pent-3-enyl]-1,4-diazepane-2,5-dione
PubChem CID113466165
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name3,3-diethyl-1-[(E)-pent-3-enyl]-1,4-diazepane-2,5-dione
SMILESC/C=C/CCN1CCC(=O)NC(CC)(CC)C1=O
InChIInChI=1S/C14H24N2O2/c1-4-7-8-10-16-11-9-12(17)15-14(5-2,6-3)13(16)18/h4,7H,5-6,8-11H2,1-3H3,(H,15,17)/b7-4+
InChIKeyQIORHLODYRSNMZ-QPJJXVBHSA-N
XLogP1.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.86
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

3,3-diethyl-1-(2-pyridin-4-ylethyl)-1,4-diazepane-2,5-dione
CID 64964114
3,3-diethyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane-2,5-dione
CID 64882509
3,3-diethyl-1-(5-methylhexyl)-1,4-diazepane-2,5-dione
CID 115327206
1-[4-(dimethylamino)butyl]-3,3-diethyl-1,4-diazepane-2,5-dione
CID 64968681
3,3-diethyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane-2,5-dione
CID 64883852
3,3-diethyl-1-(2-methylsulfanylpropyl)-1,4-diazepane-2,5-dione
CID 113466958
1-cyclopentyl-3,3-diethyl-1,4-diazepane-2,5-dione
CID 64958518
3,3-diethyl-1-(oxan-4-yl)-1,4-diazepane-2,5-dione
CID 64960815
1-[(E)-3-chloroprop-2-enyl]-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
CID 107902510
11-propyl-7,11-diazaspiro[5.6]dodecane-8,12-dione
CID 64883747
3,3-diethyl-1-(2-ethylsulfinylethyl)piperazine-2,5-dione
CID 113495315
1-(cyclopropylmethyl)-3,3-diethylpiperazine-2,5-dione
CID 64882149

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1-[(E)-pent-3-enyl]-1,4-diazepane-2,5-dione?
The IUPAC name of 3,3-diethyl-1-[(E)-pent-3-enyl]-1,4-diazepane-2,5-dione (CID 113466165) is 3,3-diethyl-1-[(E)-pent-3-enyl]-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3,3-diethyl-1-[(E)-pent-3-enyl]-1,4-diazepane-2,5-dione?
The canonical SMILES for 3,3-diethyl-1-[(E)-pent-3-enyl]-1,4-diazepane-2,5-dione is C/C=C/CCN1CCC(=O)NC(CC)(CC)C1=O.
What is the InChIKey of 3,3-diethyl-1-[(E)-pent-3-enyl]-1,4-diazepane-2,5-dione?
The InChIKey is QIORHLODYRSNMZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-4-7-8-10-16-11-9-12(17)15-14(5-2,6-3)13(16)18/h4,7H,5-6,8-11H2,1-3H3,(H,15,17)/b7-4+.
What are the key properties of 3,3-diethyl-1-[(E)-pent-3-enyl]-1,4-diazepane-2,5-dione?
3,3-diethyl-1-[(E)-pent-3-enyl]-1,4-diazepane-2,5-dione has a molecular weight of 252.36 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1-[(E)-pent-3-enyl]-1,4-diazepane-2,5-dione is sourced from PubChem (CID 113466165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).