1-(4-bromo-2-methylphenyl)-3-ethyl-1,4-diazepane-2,5-dione

C14H17BrN2O2 — CID 64962609

IUPAC1-(4-bromo-2-methylphenyl)-3-ethyl-1,4-diazepane-2,5-dione
SMILESCCC1NC(=O)CCN(c2ccc(Br)cc2C)C1=O
InChIInChI=1S/C14H17BrN2O2/c1-3-11-14(19)17(7-6-13(18)16-11)12-5-4-10(15)8-9(12)2/h4-5,8,11H,3,6-7H2,1-2H3,(H,16,18)
InChIKeyJAPGLJFDSKSAHU-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.39
Rot. Bonds2

About 1-(4-bromo-2-methylphenyl)-3-ethyl-1,4-diazepane-2,5-dione

1-(4-bromo-2-methylphenyl)-3-ethyl-1,4-diazepane-2,5-dione (PubChem CID 64962609) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-3-ethyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-3-ethyl-1,4-diazepane-2,5-dione
PubChem CID64962609
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name1-(4-bromo-2-methylphenyl)-3-ethyl-1,4-diazepane-2,5-dione
SMILESCCC1NC(=O)CCN(c2ccc(Br)cc2C)C1=O
InChIInChI=1S/C14H17BrN2O2/c1-3-11-14(19)17(7-6-13(18)16-11)12-5-4-10(15)8-9(12)2/h4-5,8,11H,3,6-7H2,1-2H3,(H,16,18)
InChIKeyJAPGLJFDSKSAHU-UHFFFAOYSA-N
XLogP2.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-1-(2,4,5-trichlorophenyl)-1,4-diazepane-2,5-dione
CID 64961977
1-(5-bromo-2-methoxyphenyl)-3-ethylpiperazine-2,5-dione
CID 64966626
1-(3,5-dimethoxyphenyl)-3-ethyl-1,4-diazepane-2,5-dione
CID 64956840
1-(5-bromo-2-iodophenyl)-3-ethylpiperazine-2,5-dione
CID 114261326
1-(4-bromo-2-chlorophenyl)-3-methyl-1,4-diazepane-2,5-dione
CID 64963380
(3R)-1-(4-bromo-2-methylphenyl)-3-propanoylpiperidin-2-one
CID 125450927
1-(2,5-difluoro-4-methylphenyl)-3-propyl-1,4-diazepane-2,5-dione
CID 103587690
1-(2-bromo-5-chloro-4-methylphenyl)-3-propyl-1,4-diazepane-2,5-dione
CID 104725412
1-(1-benzothiophen-5-yl)-3-ethyl-1,4-diazepane-2,5-dione
CID 65450506
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane-2,5-dione
CID 64963684
3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione
CID 64959856
1-(2-chloro-4,6-difluorophenyl)-3-ethyl-1,4-diazepane-2,5-dione
CID 83082896

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-3-ethyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-3-ethyl-1,4-diazepane-2,5-dione (CID 64962609) is 1-(4-bromo-2-methylphenyl)-3-ethyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-3-ethyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-3-ethyl-1,4-diazepane-2,5-dione is CCC1NC(=O)CCN(c2ccc(Br)cc2C)C1=O.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-3-ethyl-1,4-diazepane-2,5-dione?
The InChIKey is JAPGLJFDSKSAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c1-3-11-14(19)17(7-6-13(18)16-11)12-5-4-10(15)8-9(12)2/h4-5,8,11H,3,6-7H2,1-2H3,(H,16,18).
What are the key properties of 1-(4-bromo-2-methylphenyl)-3-ethyl-1,4-diazepane-2,5-dione?
1-(4-bromo-2-methylphenyl)-3-ethyl-1,4-diazepane-2,5-dione has a molecular weight of 325.21 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-3-ethyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64962609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).