2-[4-(4-bromophenyl)piperazin-1-yl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone

C25H30BrN3O — CID 122714307

IUPAC2-[4-(4-bromophenyl)piperazin-1-yl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone
SMILESCC1=CC(C)(C)N(C(=O)CN2CCN(c3ccc(Br)cc3)CC2)c2ccc(C)cc21
InChIInChI=1S/C25H30BrN3O/c1-18-5-10-23-22(15-18)19(2)16-25(3,4)29(23)24(30)17-27-11-13-28(14-12-27)21-8-6-20(26)7-9-21/h5-10,15-16H,11-14,17H2,1-4H3
InChIKeyJMXILXHTEKDJGS-UHFFFAOYSA-N
MW468.44 g/mol
LogP5.11
Rot. Bonds3

About 2-[4-(4-bromophenyl)piperazin-1-yl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone

2-[4-(4-bromophenyl)piperazin-1-yl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone (PubChem CID 122714307) has the molecular formula C25H30BrN3O and a molecular weight of 468.44 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)piperazin-1-yl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)piperazin-1-yl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone
PubChem CID122714307
Molecular FormulaC25H30BrN3O
Molecular Weight468.44 g/mol
Exact Mass467.16
IUPAC Name2-[4-(4-bromophenyl)piperazin-1-yl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone
SMILESCC1=CC(C)(C)N(C(=O)CN2CCN(c3ccc(Br)cc3)CC2)c2ccc(C)cc21
InChIInChI=1S/C25H30BrN3O/c1-18-5-10-23-22(15-18)19(2)16-25(3,4)29(23)24(30)17-27-11-13-28(14-12-27)21-8-6-20(26)7-9-21/h5-10,15-16H,11-14,17H2,1-4H3
InChIKeyJMXILXHTEKDJGS-UHFFFAOYSA-N
XLogP5.11
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.44
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-(4-bromophenyl)piperazin-1-yl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone with MolForge

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Related Compounds

2-(4-phenylpiperazin-1-yl)-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone
CID 91670562
oxalic acid;1-(2,2,4,6,7-pentamethylquinolin-1-yl)-2-(4-phenylpiperazin-1-yl)ethanone
CID 17254561
1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone;hydrochloride
CID 132914391
2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(7-methoxy-2,2,4-trimethylquinolin-1-yl)ethanone
CID 91670613
(3S)-1-[2-oxo-2-(2,2,4,6-tetramethylquinolin-1-yl)ethyl]-3-pyridin-2-ylpiperidine-3-carboxamide
CID 124985214
2-(4-methylpiperidin-1-yl)-1-(6,6,8-trimethyl-[1,3]dioxolo[4,5-g]quinolin-5-yl)ethanone
CID 118986623
2-[4-(4-bromophenyl)piperazin-1-yl]-1-(4-butan-2-ylpiperazin-1-yl)ethanone
CID 143404087
1-[4-(bromomethyl)-2,2,6-trimethylquinolin-1-yl]ethanone
CID 54493434
2-[4-(4-methylphenyl)piperazin-1-yl]acetamide
CID 69030139
1-(4-methylphenyl)-2-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 51363194
N-(2-bromo-4-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 5038934
N-(2-fluoro-4-methylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide
CID 8691168

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)piperazin-1-yl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone?
The IUPAC name of 2-[4-(4-bromophenyl)piperazin-1-yl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone (CID 122714307) is 2-[4-(4-bromophenyl)piperazin-1-yl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(4-bromophenyl)piperazin-1-yl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone?
The canonical SMILES for 2-[4-(4-bromophenyl)piperazin-1-yl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone is CC1=CC(C)(C)N(C(=O)CN2CCN(c3ccc(Br)cc3)CC2)c2ccc(C)cc21.
What is the InChIKey of 2-[4-(4-bromophenyl)piperazin-1-yl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone?
The InChIKey is JMXILXHTEKDJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN3O/c1-18-5-10-23-22(15-18)19(2)16-25(3,4)29(23)24(30)17-27-11-13-28(14-12-27)21-8-6-20(26)7-9-21/h5-10,15-16H,11-14,17H2,1-4H3.
What are the key properties of 2-[4-(4-bromophenyl)piperazin-1-yl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone?
2-[4-(4-bromophenyl)piperazin-1-yl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone has a molecular weight of 468.44 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)piperazin-1-yl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone is sourced from PubChem (CID 122714307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).