1-(4-bromophenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione

C14H17BrN2O2 — CID 64962399

IUPAC1-(4-bromophenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
SMILESCCC1(C)NC(=O)CCN(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C14H17BrN2O2/c1-3-14(2)13(19)17(9-8-12(18)16-14)11-6-4-10(15)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,16,18)
InChIKeyIRHOEYVJCIZKKE-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.47
Rot. Bonds2

About 1-(4-bromophenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione

1-(4-bromophenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione (PubChem CID 64962399) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
PubChem CID64962399
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name1-(4-bromophenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
SMILESCCC1(C)NC(=O)CCN(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C14H17BrN2O2/c1-3-14(2)13(19)17(9-8-12(18)16-14)11-6-4-10(15)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,16,18)
InChIKeyIRHOEYVJCIZKKE-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-methylphenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
CID 64970822
3-ethyl-1-(3-fluoro-4-methoxyphenyl)-3-methyl-1,4-diazepane-2,5-dione
CID 64960746
3-ethyl-1-(2-iodophenyl)-3-methyl-1,4-diazepane-2,5-dione
CID 64963296
1-(2,4-difluorophenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
CID 64957751
1-(2,3-difluorophenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
CID 64963934
1-(2,5-dibromophenyl)-3-ethyl-3-methylpiperazine-2,5-dione
CID 64964348
1-(3-bromo-4-methylphenyl)-3,3-diethyl-1,4-diazepane-2,5-dione
CID 64970666
1-(4-ethoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 64956406
1-[(2-bromophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
CID 64881928
1-(4-butylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 64960648
1-(4-bromo-3-methoxyphenyl)-3-ethyl-3-methylpiperazine-2,5-dione
CID 82859150
1-(2,3-dihydro-1H-inden-5-yl)-3-ethyl-3-methylpiperazine-2,5-dione
CID 64956695

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(4-bromophenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione (CID 64962399) is 1-(4-bromophenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(4-bromophenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(4-bromophenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione is CCC1(C)NC(=O)CCN(c2ccc(Br)cc2)C1=O.
What is the InChIKey of 1-(4-bromophenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione?
The InChIKey is IRHOEYVJCIZKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c1-3-14(2)13(19)17(9-8-12(18)16-14)11-6-4-10(15)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,16,18).
What are the key properties of 1-(4-bromophenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione?
1-(4-bromophenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione has a molecular weight of 325.21 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64962399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).