1-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylpiperazine-2,6-dione

C14H17BrN2O3 — CID 66069421

IUPAC1-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylpiperazine-2,6-dione
SMILESCOc1ccc(Br)cc1CN1C(=O)CNC(C)(C)C1=O
InChIInChI=1S/C14H17BrN2O3/c1-14(2)13(19)17(12(18)7-16-14)8-9-6-10(15)4-5-11(9)20-3/h4-6,16H,7-8H2,1-3H3
InChIKeySRQBCKHFWFWURK-UHFFFAOYSA-N
MW341.21 g/mol
LogP1.69
Rot. Bonds3

About 1-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylpiperazine-2,6-dione

1-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylpiperazine-2,6-dione (PubChem CID 66069421) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylpiperazine-2,6-dione
PubChem CID66069421
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name1-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylpiperazine-2,6-dione
SMILESCOc1ccc(Br)cc1CN1C(=O)CNC(C)(C)C1=O
InChIInChI=1S/C14H17BrN2O3/c1-14(2)13(19)17(12(18)7-16-14)8-9-6-10(15)4-5-11(9)20-3/h4-6,16H,7-8H2,1-3H3
InChIKeySRQBCKHFWFWURK-UHFFFAOYSA-N
XLogP1.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[(5-bromo-2-methoxyphenyl)methyl]piperidine-2,6-dione
CID 54970604
3-[(5-bromo-2-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 17428005
1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 65361687
(5R)-3-[(5-bromo-2-methoxyphenyl)methyl]-5-phenyl-5-propylimidazolidine-2,4-dione
CID 8572162
(5R)-3-[(5-bromo-2-methoxyphenyl)methyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione
CID 40811680
2-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 107907323
3-[(2,5-dioxoimidazolidin-1-yl)methyl]-4-methoxybenzoic acid
CID 62023502
1-[(5-bromo-2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 62874011
1-[(5-bromo-2-methoxyphenyl)methyl]azetidine
CID 130159732
5-(1-benzofuran-2-yl)-3-[(5-bromo-2-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 55442400
3-chloro-4-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile
CID 102669763
1-[(5-bromo-2-methoxyphenyl)methyl]-5-iodopyrimidine-2,4-dione
CID 79784796

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylpiperazine-2,6-dione (CID 66069421) is 1-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylpiperazine-2,6-dione is COc1ccc(Br)cc1CN1C(=O)CNC(C)(C)C1=O.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is SRQBCKHFWFWURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-14(2)13(19)17(12(18)7-16-14)8-9-6-10(15)4-5-11(9)20-3/h4-6,16H,7-8H2,1-3H3.
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylpiperazine-2,6-dione?
1-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 341.21 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 66069421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).