4-(4-bromo-3-chlorobenzoyl)-1,3,3-trimethylpiperazin-2-one

C14H16BrClN2O2 — CID 81002670

IUPAC4-(4-bromo-3-chlorobenzoyl)-1,3,3-trimethylpiperazin-2-one
SMILESCN1CCN(C(=O)c2ccc(Br)c(Cl)c2)C(C)(C)C1=O
InChIInChI=1S/C14H16BrClN2O2/c1-14(2)13(20)17(3)6-7-18(14)12(19)9-4-5-10(15)11(16)8-9/h4-5,8H,6-7H2,1-3H3
InChIKeyKGXIABHTIHUAFC-UHFFFAOYSA-N
MW359.65 g/mol
LogP2.80
Rot. Bonds1

About 4-(4-bromo-3-chlorobenzoyl)-1,3,3-trimethylpiperazin-2-one

4-(4-bromo-3-chlorobenzoyl)-1,3,3-trimethylpiperazin-2-one (PubChem CID 81002670) has the molecular formula C14H16BrClN2O2 and a molecular weight of 359.65 g/mol. Its IUPAC name is 4-(4-bromo-3-chlorobenzoyl)-1,3,3-trimethylpiperazin-2-one.

Molecular Properties

Compound Name4-(4-bromo-3-chlorobenzoyl)-1,3,3-trimethylpiperazin-2-one
PubChem CID81002670
Molecular FormulaC14H16BrClN2O2
Molecular Weight359.65 g/mol
Exact Mass358.01
IUPAC Name4-(4-bromo-3-chlorobenzoyl)-1,3,3-trimethylpiperazin-2-one
SMILESCN1CCN(C(=O)c2ccc(Br)c(Cl)c2)C(C)(C)C1=O
InChIInChI=1S/C14H16BrClN2O2/c1-14(2)13(20)17(3)6-7-18(14)12(19)9-4-5-10(15)11(16)8-9/h4-5,8H,6-7H2,1-3H3
InChIKeyKGXIABHTIHUAFC-UHFFFAOYSA-N
XLogP2.80
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.65
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3,4-dihydroxybenzoyl)-1,3,3-trimethylpiperazin-2-one
CID 103957472
4-(5-amino-2,3-dichlorobenzoyl)-1,3,3-trimethylpiperazin-2-one
CID 107185544
4-(4-bromo-3-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102847803
1-(4-bromo-3-chlorobenzoyl)piperidin-4-one
CID 81295410
(4-bromo-3-chlorophenyl)-(3-methylazetidin-1-yl)methanone
CID 172646480
4-(3-amino-2-chlorobenzoyl)-1,3,3-trimethylpiperazin-2-one
CID 115930608
azocan-1-yl-(4-bromo-3-chlorophenyl)methanone
CID 80979397
6-azaspiro[2.5]octan-6-yl-(4-bromo-3-chlorophenyl)methanone
CID 167530662
(4-bromo-3-chlorophenyl)-thiomorpholin-4-ylmethanone
CID 80979556
(4-bromo-3-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 80980338
8-azaspiro[4.5]decan-8-yl-(4-bromo-3-chlorophenyl)methanone
CID 81307681
(4-bromo-3-chlorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 81049506

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-chlorobenzoyl)-1,3,3-trimethylpiperazin-2-one?
The IUPAC name of 4-(4-bromo-3-chlorobenzoyl)-1,3,3-trimethylpiperazin-2-one (CID 81002670) is 4-(4-bromo-3-chlorobenzoyl)-1,3,3-trimethylpiperazin-2-one.
What is the SMILES notation for 4-(4-bromo-3-chlorobenzoyl)-1,3,3-trimethylpiperazin-2-one?
The canonical SMILES for 4-(4-bromo-3-chlorobenzoyl)-1,3,3-trimethylpiperazin-2-one is CN1CCN(C(=O)c2ccc(Br)c(Cl)c2)C(C)(C)C1=O.
What is the InChIKey of 4-(4-bromo-3-chlorobenzoyl)-1,3,3-trimethylpiperazin-2-one?
The InChIKey is KGXIABHTIHUAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2O2/c1-14(2)13(20)17(3)6-7-18(14)12(19)9-4-5-10(15)11(16)8-9/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 4-(4-bromo-3-chlorobenzoyl)-1,3,3-trimethylpiperazin-2-one?
4-(4-bromo-3-chlorobenzoyl)-1,3,3-trimethylpiperazin-2-one has a molecular weight of 359.65 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-chlorobenzoyl)-1,3,3-trimethylpiperazin-2-one is sourced from PubChem (CID 81002670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).