3,3-diethyl-1-(3-ethylphenyl)-1,4-diazepane-2,5-dione

C17H24N2O2 — CID 64959142

IUPAC3,3-diethyl-1-(3-ethylphenyl)-1,4-diazepane-2,5-dione
SMILESCCc1cccc(N2CCC(=O)NC(CC)(CC)C2=O)c1
InChIInChI=1S/C17H24N2O2/c1-4-13-8-7-9-14(12-13)19-11-10-15(20)18-17(5-2,6-3)16(19)21/h7-9,12H,4-6,10-11H2,1-3H3,(H,18,20)
InChIKeyIKPUADHMDMDUGA-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.66
Rot. Bonds4

About 3,3-diethyl-1-(3-ethylphenyl)-1,4-diazepane-2,5-dione

3,3-diethyl-1-(3-ethylphenyl)-1,4-diazepane-2,5-dione (PubChem CID 64959142) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3,3-diethyl-1-(3-ethylphenyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3,3-diethyl-1-(3-ethylphenyl)-1,4-diazepane-2,5-dione
PubChem CID64959142
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name3,3-diethyl-1-(3-ethylphenyl)-1,4-diazepane-2,5-dione
SMILESCCc1cccc(N2CCC(=O)NC(CC)(CC)C2=O)c1
InChIInChI=1S/C17H24N2O2/c1-4-13-8-7-9-14(12-13)19-11-10-15(20)18-17(5-2,6-3)16(19)21/h7-9,12H,4-6,10-11H2,1-3H3,(H,18,20)
InChIKeyIKPUADHMDMDUGA-UHFFFAOYSA-N
XLogP2.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-methylphenyl)-3,3-diethyl-1,4-diazepane-2,5-dione
CID 64970666
1-(3-ethylphenyl)-1,4-diazepane-2,5-dione
CID 64959098
1-(3-ethylphenyl)-3-methyl-1,4-diazepane-2,5-dione
CID 64959166
3,3-diethyl-1-(3-fluorophenyl)piperazine-2,5-dione
CID 64955543
ethane;1-(3-ethylphenyl)piperidin-2-one
CID 171523765
3-bromo-1-(3-ethylphenyl)pyrrolidin-2-one
CID 63789981
1-(2-bromo-4-chlorophenyl)-3,3-diethyl-1,4-diazepane-2,5-dione
CID 81256348
1-(3-bromo-4-methylphenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
CID 64970822
1-(4-butylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 64960648
3,3-dimethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione
CID 64959882
3,3-dimethyl-1-(3-methylsulfanylphenyl)-1,4-diazepane-2,5-dione
CID 64961812
3,3-diethyl-1-(4-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione
CID 64970779

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1-(3-ethylphenyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3,3-diethyl-1-(3-ethylphenyl)-1,4-diazepane-2,5-dione (CID 64959142) is 3,3-diethyl-1-(3-ethylphenyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3,3-diethyl-1-(3-ethylphenyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3,3-diethyl-1-(3-ethylphenyl)-1,4-diazepane-2,5-dione is CCc1cccc(N2CCC(=O)NC(CC)(CC)C2=O)c1.
What is the InChIKey of 3,3-diethyl-1-(3-ethylphenyl)-1,4-diazepane-2,5-dione?
The InChIKey is IKPUADHMDMDUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-4-13-8-7-9-14(12-13)19-11-10-15(20)18-17(5-2,6-3)16(19)21/h7-9,12H,4-6,10-11H2,1-3H3,(H,18,20).
What are the key properties of 3,3-diethyl-1-(3-ethylphenyl)-1,4-diazepane-2,5-dione?
3,3-diethyl-1-(3-ethylphenyl)-1,4-diazepane-2,5-dione has a molecular weight of 288.39 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1-(3-ethylphenyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64959142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).