1-[(3-bromo-4-methoxyphenyl)methyl]-3,6-dimethylpiperazine-2,5-dione

C14H17BrN2O3 — CID 64873863

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-3,6-dimethylpiperazine-2,5-dione
SMILESCOc1ccc(CN2C(=O)C(C)NC(=O)C2C)cc1Br
InChIInChI=1S/C14H17BrN2O3/c1-8-14(19)17(9(2)13(18)16-8)7-10-4-5-12(20-3)11(15)6-10/h4-6,8-9H,7H2,1-3H3,(H,16,18)
InChIKeyWXMBGUABGDWEGK-UHFFFAOYSA-N
MW341.21 g/mol
LogP1.69
Rot. Bonds3

About 1-[(3-bromo-4-methoxyphenyl)methyl]-3,6-dimethylpiperazine-2,5-dione

1-[(3-bromo-4-methoxyphenyl)methyl]-3,6-dimethylpiperazine-2,5-dione (PubChem CID 64873863) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-3,6-dimethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-3,6-dimethylpiperazine-2,5-dione
PubChem CID64873863
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-3,6-dimethylpiperazine-2,5-dione
SMILESCOc1ccc(CN2C(=O)C(C)NC(=O)C2C)cc1Br
InChIInChI=1S/C14H17BrN2O3/c1-8-14(19)17(9(2)13(18)16-8)7-10-4-5-12(20-3)11(15)6-10/h4-6,8-9H,7H2,1-3H3,(H,16,18)
InChIKeyWXMBGUABGDWEGK-UHFFFAOYSA-N
XLogP1.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
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 ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-3,6-dimethylpiperazine-2,5-dione?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-3,6-dimethylpiperazine-2,5-dione (CID 64873863) is 1-[(3-bromo-4-methoxyphenyl)methyl]-3,6-dimethylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-3,6-dimethylpiperazine-2,5-dione?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-3,6-dimethylpiperazine-2,5-dione is COc1ccc(CN2C(=O)C(C)NC(=O)C2C)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-3,6-dimethylpiperazine-2,5-dione?
The InChIKey is WXMBGUABGDWEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-8-14(19)17(9(2)13(18)16-8)7-10-4-5-12(20-3)11(15)6-10/h4-6,8-9H,7H2,1-3H3,(H,16,18).
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-3,6-dimethylpiperazine-2,5-dione?
1-[(3-bromo-4-methoxyphenyl)methyl]-3,6-dimethylpiperazine-2,5-dione has a molecular weight of 341.21 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-3,6-dimethylpiperazine-2,5-dione is sourced from PubChem (CID 64873863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).