1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione

C14H18N2O2 — CID 64959894

IUPAC1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione
SMILESCC(C)c1cccc(N2CCC(=O)NCC2=O)c1
InChIInChI=1S/C14H18N2O2/c1-10(2)11-4-3-5-12(8-11)16-7-6-13(17)15-9-14(16)18/h3-5,8,10H,6-7,9H2,1-2H3,(H,15,17)
InChIKeyOVHJBBUNYBGJAR-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.66
Rot. Bonds2

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

1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione (PubChem CID 64959894) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione
PubChem CID64959894
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione
SMILESCC(C)c1cccc(N2CCC(=O)NCC2=O)c1
InChIInChI=1S/C14H18N2O2/c1-10(2)11-4-3-5-12(8-11)16-7-6-13(17)15-9-14(16)18/h3-5,8,10H,6-7,9H2,1-2H3,(H,15,17)
InChIKeyOVHJBBUNYBGJAR-UHFFFAOYSA-N
XLogP1.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-ethylphenyl)-1,4-diazepane-2,5-dione
CID 64959098
3,3-dimethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione
CID 64959882
3-propan-2-yl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione
CID 64959975
1-[3-(1-hydroxyethyl)phenyl]piperazine-2,5-dione
CID 117340213
3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione
CID 64959856
1-[3-(2-amino-1-hydroxyethyl)phenyl]piperazine-2,5-dione
CID 117375756
2-[1,3-bis(3-propan-2-ylphenyl)imidazolidin-2-ylidene]-1,3-bis(3-propan-2-ylphenyl)imidazolidine
CID 118133804
4-(bromomethyl)-1-(3-propan-2-ylphenyl)pyrrolidin-2-one
CID 168503684
1-[4-methyl-3-(trifluoromethyl)phenyl]-1,4-diazepane-2,5-dione
CID 64966908
1-(3-propan-2-ylphenyl)pyrrolidin-3-one
CID 43314859
1-(4-methoxyphenyl)-1,4-diazepane-2,5-dione
CID 64955856
4-chloro-1-(3-propan-2-ylphenyl)pyrrolidin-2-one
CID 168687326

Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione (CID 64959894) is 1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione is CC(C)c1cccc(N2CCC(=O)NCC2=O)c1.
What is the InChIKey of 1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione?
The InChIKey is OVHJBBUNYBGJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-10(2)11-4-3-5-12(8-11)16-7-6-13(17)15-9-14(16)18/h3-5,8,10H,6-7,9H2,1-2H3,(H,15,17).
What are the key properties of 1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione?
1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione has a molecular weight of 246.31 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64959894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).