1-(3-bromo-4-methylphenyl)-3,3,5-trimethyl-1,4-diazepan-2-one

C15H21BrN2O — CID 84606522

IUPAC1-(3-bromo-4-methylphenyl)-3,3,5-trimethyl-1,4-diazepan-2-one
SMILESCc1ccc(N2CCC(C)NC(C)(C)C2=O)cc1Br
InChIInChI=1S/C15H21BrN2O/c1-10-5-6-12(9-13(10)16)18-8-7-11(2)17-15(3,4)14(18)19/h5-6,9,11,17H,7-8H2,1-4H3
InChIKeyIWVYPTQTOJZVGE-UHFFFAOYSA-N
MW325.25 g/mol
LogP3.25
Rot. Bonds1

About 1-(3-bromo-4-methylphenyl)-3,3,5-trimethyl-1,4-diazepan-2-one

1-(3-bromo-4-methylphenyl)-3,3,5-trimethyl-1,4-diazepan-2-one (PubChem CID 84606522) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-3,3,5-trimethyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-3,3,5-trimethyl-1,4-diazepan-2-one
PubChem CID84606522
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name1-(3-bromo-4-methylphenyl)-3,3,5-trimethyl-1,4-diazepan-2-one
SMILESCc1ccc(N2CCC(C)NC(C)(C)C2=O)cc1Br
InChIInChI=1S/C15H21BrN2O/c1-10-5-6-12(9-13(10)16)18-8-7-11(2)17-15(3,4)14(18)19/h5-6,9,11,17H,7-8H2,1-4H3
InChIKeyIWVYPTQTOJZVGE-UHFFFAOYSA-N
XLogP3.25
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-methylphenyl)-3-cyclopropyl-3-methylpiperazine-2,5-dione
CID 64970712
1-(3-bromo-4-methylphenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
CID 64970822
1-(3-bromo-4-methylphenyl)-3,3-diethyl-1,4-diazepane-2,5-dione
CID 64970666
1-(3-bromo-4-methylphenyl)-3-cyclopropyl-3,6-dimethylpiperazine-2,5-dione
CID 64970664
1-(3-bromo-4-methylphenyl)-3-methylimidazolidin-2-one
CID 117026496
1-(3-bromo-4-methylphenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 64970829
1-(3,4-dimethylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 64958683
2-[1-(3-bromo-4-methylphenyl)-5-methyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604826
2-(3-bromo-4-methylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79945137
2-(3-bromo-4-methylphenyl)-4,6,7,8,9,9a-hexahydro-3H-pyrazino[1,2-a]pyrazin-1-one
CID 84606111
1-(3-bromo-4-methylphenyl)-2-oxoazetidine-3-carboxylic acid
CID 82489526
1-(3-bromo-4-methylphenyl)-3-(2-methylpropyl)piperazine-2,5-dione
CID 64970831

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-3,3,5-trimethyl-1,4-diazepan-2-one?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-3,3,5-trimethyl-1,4-diazepan-2-one (CID 84606522) is 1-(3-bromo-4-methylphenyl)-3,3,5-trimethyl-1,4-diazepan-2-one.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-3,3,5-trimethyl-1,4-diazepan-2-one?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-3,3,5-trimethyl-1,4-diazepan-2-one is Cc1ccc(N2CCC(C)NC(C)(C)C2=O)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-3,3,5-trimethyl-1,4-diazepan-2-one?
The InChIKey is IWVYPTQTOJZVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-10-5-6-12(9-13(10)16)18-8-7-11(2)17-15(3,4)14(18)19/h5-6,9,11,17H,7-8H2,1-4H3.
What are the key properties of 1-(3-bromo-4-methylphenyl)-3,3,5-trimethyl-1,4-diazepan-2-one?
1-(3-bromo-4-methylphenyl)-3,3,5-trimethyl-1,4-diazepan-2-one has a molecular weight of 325.25 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-3,3,5-trimethyl-1,4-diazepan-2-one is sourced from PubChem (CID 84606522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).