1-[2-(2-bromophenyl)-3-oxopiperazin-1-yl]-2-(4-methylphenyl)ethane-1,2-dione

C19H17BrN2O3 — CID 75396699

IUPAC1-[2-(2-bromophenyl)-3-oxopiperazin-1-yl]-2-(4-methylphenyl)ethane-1,2-dione
SMILESCc1ccc(C(=O)C(=O)N2CCNC(=O)C2c2ccccc2Br)cc1
InChIInChI=1S/C19H17BrN2O3/c1-12-6-8-13(9-7-12)17(23)19(25)22-11-10-21-18(24)16(22)14-4-2-3-5-15(14)20/h2-9,16H,10-11H2,1H3,(H,21,24)
InChIKeyWGGBYJOKCRXKQK-UHFFFAOYSA-N
MW401.26 g/mol
LogP2.64
Rot. Bonds3

About 1-[2-(2-bromophenyl)-3-oxopiperazin-1-yl]-2-(4-methylphenyl)ethane-1,2-dione

1-[2-(2-bromophenyl)-3-oxopiperazin-1-yl]-2-(4-methylphenyl)ethane-1,2-dione (PubChem CID 75396699) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is 1-[2-(2-bromophenyl)-3-oxopiperazin-1-yl]-2-(4-methylphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[2-(2-bromophenyl)-3-oxopiperazin-1-yl]-2-(4-methylphenyl)ethane-1,2-dione
PubChem CID75396699
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC Name1-[2-(2-bromophenyl)-3-oxopiperazin-1-yl]-2-(4-methylphenyl)ethane-1,2-dione
SMILESCc1ccc(C(=O)C(=O)N2CCNC(=O)C2c2ccccc2Br)cc1
InChIInChI=1S/C19H17BrN2O3/c1-12-6-8-13(9-7-12)17(23)19(25)22-11-10-21-18(24)16(22)14-4-2-3-5-15(14)20/h2-9,16H,10-11H2,1H3,(H,21,24)
InChIKeyWGGBYJOKCRXKQK-UHFFFAOYSA-N
XLogP2.64
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromobenzoyl)-3-(4-methylphenyl)piperazin-2-one
CID 110420010
4-(2-bromobenzoyl)-3-(2-methylphenyl)piperazin-2-one
CID 110657163
3-(2-methylphenyl)-4-propanoylpiperazin-2-one
CID 110657143
4-(2-bromobenzoyl)-3-phenylpiperazin-2-one
CID 110419857
4-(2-methylbenzoyl)-3-(2-methylphenyl)piperazin-2-one
CID 110657157
3-(2-methylphenyl)-4-(2-phenylacetyl)piperazin-2-one
CID 110657182
4-methyl-N-[3-[2-(2-methylphenyl)-3-oxopiperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide
CID 154849349
3-(2-chlorophenyl)-4-(4-propan-2-ylbenzoyl)piperazin-2-one
CID 110657344
4-(3,3-dimethylbutanoyl)-3-(2-methylphenyl)piperazin-2-one
CID 110657246
N,N-diethyl-2-(2-methylphenyl)-3-oxopiperazine-1-carboxamide
CID 110657229
4-(3-fluorobenzoyl)-3-(2-methylphenyl)piperazin-2-one
CID 110657161
4-(2,2-dimethylpropanoyl)-3-(4-methylphenyl)piperazin-2-one
CID 110644668

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromophenyl)-3-oxopiperazin-1-yl]-2-(4-methylphenyl)ethane-1,2-dione?
The IUPAC name of 1-[2-(2-bromophenyl)-3-oxopiperazin-1-yl]-2-(4-methylphenyl)ethane-1,2-dione (CID 75396699) is 1-[2-(2-bromophenyl)-3-oxopiperazin-1-yl]-2-(4-methylphenyl)ethane-1,2-dione.
What is the SMILES notation for 1-[2-(2-bromophenyl)-3-oxopiperazin-1-yl]-2-(4-methylphenyl)ethane-1,2-dione?
The canonical SMILES for 1-[2-(2-bromophenyl)-3-oxopiperazin-1-yl]-2-(4-methylphenyl)ethane-1,2-dione is Cc1ccc(C(=O)C(=O)N2CCNC(=O)C2c2ccccc2Br)cc1.
What is the InChIKey of 1-[2-(2-bromophenyl)-3-oxopiperazin-1-yl]-2-(4-methylphenyl)ethane-1,2-dione?
The InChIKey is WGGBYJOKCRXKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O3/c1-12-6-8-13(9-7-12)17(23)19(25)22-11-10-21-18(24)16(22)14-4-2-3-5-15(14)20/h2-9,16H,10-11H2,1H3,(H,21,24).
What are the key properties of 1-[2-(2-bromophenyl)-3-oxopiperazin-1-yl]-2-(4-methylphenyl)ethane-1,2-dione?
1-[2-(2-bromophenyl)-3-oxopiperazin-1-yl]-2-(4-methylphenyl)ethane-1,2-dione has a molecular weight of 401.26 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromophenyl)-3-oxopiperazin-1-yl]-2-(4-methylphenyl)ethane-1,2-dione is sourced from PubChem (CID 75396699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).