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

C13H16N2O2 — CID 64959098

IUPAC1-(3-ethylphenyl)-1,4-diazepane-2,5-dione
SMILESCCc1cccc(N2CCC(=O)NCC2=O)c1
InChIInChI=1S/C13H16N2O2/c1-2-10-4-3-5-11(8-10)15-7-6-12(16)14-9-13(15)17/h3-5,8H,2,6-7,9H2,1H3,(H,14,16)
InChIKeySKBGDICIRXSNHF-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.10
Rot. Bonds2

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

1-(3-ethylphenyl)-1,4-diazepane-2,5-dione (PubChem CID 64959098) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(3-ethylphenyl)-1,4-diazepane-2,5-dione
PubChem CID64959098
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1-(3-ethylphenyl)-1,4-diazepane-2,5-dione
SMILESCCc1cccc(N2CCC(=O)NCC2=O)c1
InChIInChI=1S/C13H16N2O2/c1-2-10-4-3-5-11(8-10)15-7-6-12(16)14-9-13(15)17/h3-5,8H,2,6-7,9H2,1H3,(H,14,16)
InChIKeySKBGDICIRXSNHF-UHFFFAOYSA-N
XLogP1.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione
CID 64959894
3,3-diethyl-1-(3-ethylphenyl)-1,4-diazepane-2,5-dione
CID 64959142
1-(3-ethylphenyl)-3-methyl-1,4-diazepane-2,5-dione
CID 64959166
ethane;1-(3-ethylphenyl)piperidin-2-one
CID 171523765
3-(3-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 4961995
3-bromo-1-(3-ethylphenyl)pyrrolidin-2-one
CID 63789981
1-[3-(2-amino-2-methylpropyl)phenyl]piperazine-2,5-dione
CID 117407702
1-naphthalen-1-yl-1,4-diazepane-2,5-dione
CID 64956427
2-(3-ethylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79944180
1-[4-methyl-3-(trifluoromethyl)phenyl]-1,4-diazepane-2,5-dione
CID 64966908
1-[3-(piperazin-1-ylmethyl)phenyl]piperazin-2-one
CID 117438752
1-[(4-ethylphenyl)methyl]-1,4-diazepane-2,5-dione
CID 64881823

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(3-ethylphenyl)-1,4-diazepane-2,5-dione (CID 64959098) is 1-(3-ethylphenyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(3-ethylphenyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(3-ethylphenyl)-1,4-diazepane-2,5-dione is CCc1cccc(N2CCC(=O)NCC2=O)c1.
What is the InChIKey of 1-(3-ethylphenyl)-1,4-diazepane-2,5-dione?
The InChIKey is SKBGDICIRXSNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-2-10-4-3-5-11(8-10)15-7-6-12(16)14-9-13(15)17/h3-5,8H,2,6-7,9H2,1H3,(H,14,16).
What are the key properties of 1-(3-ethylphenyl)-1,4-diazepane-2,5-dione?
1-(3-ethylphenyl)-1,4-diazepane-2,5-dione has a molecular weight of 232.28 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64959098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).