3-bromo-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]propan-1-one

C18H22BrN3O — CID 108731281

IUPAC3-bromo-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]propan-1-one
SMILESCc1cc(N2CCN(C(=O)CCBr)CC2)nc2c(C)cccc12
InChIInChI=1S/C18H22BrN3O/c1-13-4-3-5-15-14(2)12-16(20-18(13)15)21-8-10-22(11-9-21)17(23)6-7-19/h3-5,12H,6-11H2,1-2H3
InChIKeyZCVRCNORRVSIRV-UHFFFAOYSA-N
MW376.30 g/mol
LogP3.29
Rot. Bonds3

About 3-bromo-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]propan-1-one

3-bromo-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]propan-1-one (PubChem CID 108731281) has the molecular formula C18H22BrN3O and a molecular weight of 376.30 g/mol. Its IUPAC name is 3-bromo-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-bromo-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]propan-1-one
PubChem CID108731281
Molecular FormulaC18H22BrN3O
Molecular Weight376.30 g/mol
Exact Mass375.09
IUPAC Name3-bromo-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]propan-1-one
SMILESCc1cc(N2CCN(C(=O)CCBr)CC2)nc2c(C)cccc12
InChIInChI=1S/C18H22BrN3O/c1-13-4-3-5-15-14(2)12-16(20-18(13)15)21-8-10-22(11-9-21)17(23)6-7-19/h3-5,12H,6-11H2,1-2H3
InChIKeyZCVRCNORRVSIRV-UHFFFAOYSA-N
XLogP3.29
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]propan-1-one
CID 108741927
methyl 4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-oxobutanoate
CID 108731300
1-(3,4-dimethylphenyl)-4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]butane-1,4-dione
CID 108731269
1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one
CID 108754811
N-[6-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-6-oxohexyl]benzamide
CID 108731178
1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108731191
2-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]acetic acid
CID 82166224
(3,4-difluorophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
CID 108731295
4-(2,6-dimethylphenoxy)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one
CID 108764444
2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]ethanone
CID 108731273
2-(2,4-dichlorophenoxy)-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]ethanone
CID 108754806
(3,4-dichlorophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
CID 108754708

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-bromo-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]propan-1-one (CID 108731281) is 3-bromo-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-bromo-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-bromo-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]propan-1-one is Cc1cc(N2CCN(C(=O)CCBr)CC2)nc2c(C)cccc12.
What is the InChIKey of 3-bromo-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]propan-1-one?
The InChIKey is ZCVRCNORRVSIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O/c1-13-4-3-5-15-14(2)12-16(20-18(13)15)21-8-10-22(11-9-21)17(23)6-7-19/h3-5,12H,6-11H2,1-2H3.
What are the key properties of 3-bromo-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]propan-1-one?
3-bromo-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]propan-1-one has a molecular weight of 376.30 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 108731281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).