1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-bromo-2-(dimethylamino)phenyl]ethane-1,2-dione

C22H24BrN3O3 — CID 24993835

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-bromo-2-(dimethylamino)phenyl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(Br)cc1N(C)C
InChIInChI=1S/C22H24BrN3O3/c1-15-14-25(21(28)16-7-5-4-6-8-16)11-12-26(15)22(29)20(27)18-10-9-17(23)13-19(18)24(2)3/h4-10,13,15H,11-12,14H2,1-3H3/t15-/m1/s1
InChIKeyFCXWWOYBVJISLB-OAHLLOKOSA-N
MW458.36 g/mol
LogP3.07
Rot. Bonds4

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-bromo-2-(dimethylamino)phenyl]ethane-1,2-dione

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-bromo-2-(dimethylamino)phenyl]ethane-1,2-dione (PubChem CID 24993835) has the molecular formula C22H24BrN3O3 and a molecular weight of 458.36 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-bromo-2-(dimethylamino)phenyl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-bromo-2-(dimethylamino)phenyl]ethane-1,2-dione
PubChem CID24993835
Molecular FormulaC22H24BrN3O3
Molecular Weight458.36 g/mol
Exact Mass457.10
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-bromo-2-(dimethylamino)phenyl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(Br)cc1N(C)C
InChIInChI=1S/C22H24BrN3O3/c1-15-14-25(21(28)16-7-5-4-6-8-16)11-12-26(15)22(29)20(27)18-10-9-17(23)13-19(18)24(2)3/h4-10,13,15H,11-12,14H2,1-3H3/t15-/m1/s1
InChIKeyFCXWWOYBVJISLB-OAHLLOKOSA-N
XLogP3.07
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-bromoquinolin-2-yl)ethane-1,2-dione
CID 5280291
1-(4-benzoyl-2-methylpiperazin-1-yl)propane-1,2-dione
CID 23568523
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-2-methylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-methyl-4-pyrazol-1-ylphenyl)ethane-1,2-dione;1H-pyrazole
CID 158791481
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-chloro-2-(dimethylamino)-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione
CID 59007147
3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N,N-dimethyl-1H-indole-7-carboxamide
CID 72503296
(3S)-4-benzoyl-3-methylpiperazine-1-carboxylic acid
CID 68755834
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-chloro-3-pyridinyl)ethane-1,2-dione
CID 24993834
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506286
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 507783
1-(1,3-benzothiazol-2-yl)-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione
CID 11618118
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(1H-pyrrol-2-yl)phenyl]ethane-1,2-dione
CID 90920124
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
CID 22893807

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-bromo-2-(dimethylamino)phenyl]ethane-1,2-dione?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-bromo-2-(dimethylamino)phenyl]ethane-1,2-dione (CID 24993835) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-bromo-2-(dimethylamino)phenyl]ethane-1,2-dione.
What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-bromo-2-(dimethylamino)phenyl]ethane-1,2-dione?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-bromo-2-(dimethylamino)phenyl]ethane-1,2-dione is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(Br)cc1N(C)C.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-bromo-2-(dimethylamino)phenyl]ethane-1,2-dione?
The InChIKey is FCXWWOYBVJISLB-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24BrN3O3/c1-15-14-25(21(28)16-7-5-4-6-8-16)11-12-26(15)22(29)20(27)18-10-9-17(23)13-19(18)24(2)3/h4-10,13,15H,11-12,14H2,1-3H3/t15-/m1/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-bromo-2-(dimethylamino)phenyl]ethane-1,2-dione?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-bromo-2-(dimethylamino)phenyl]ethane-1,2-dione has a molecular weight of 458.36 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-bromo-2-(dimethylamino)phenyl]ethane-1,2-dione is sourced from PubChem (CID 24993835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).