4-(2-bromo-4-ethylphenoxy)-1-(4-quinoxalin-2-ylpiperazin-1-yl)butan-1-one

C24H27BrN4O2 — CID 108764018

IUPAC4-(2-bromo-4-ethylphenoxy)-1-(4-quinoxalin-2-ylpiperazin-1-yl)butan-1-one
SMILESCCc1ccc(OCCCC(=O)N2CCN(c3cnc4ccccc4n3)CC2)c(Br)c1
InChIInChI=1S/C24H27BrN4O2/c1-2-18-9-10-22(19(25)16-18)31-15-5-8-24(30)29-13-11-28(12-14-29)23-17-26-20-6-3-4-7-21(20)27-23/h3-4,6-7,9-10,16-17H,2,5,8,11-15H2,1H3
InChIKeyIDSXVPWQZUDIST-UHFFFAOYSA-N
MW483.41 g/mol
LogP4.46
Rot. Bonds7

About 4-(2-bromo-4-ethylphenoxy)-1-(4-quinoxalin-2-ylpiperazin-1-yl)butan-1-one

4-(2-bromo-4-ethylphenoxy)-1-(4-quinoxalin-2-ylpiperazin-1-yl)butan-1-one (PubChem CID 108764018) has the molecular formula C24H27BrN4O2 and a molecular weight of 483.41 g/mol. Its IUPAC name is 4-(2-bromo-4-ethylphenoxy)-1-(4-quinoxalin-2-ylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(2-bromo-4-ethylphenoxy)-1-(4-quinoxalin-2-ylpiperazin-1-yl)butan-1-one
PubChem CID108764018
Molecular FormulaC24H27BrN4O2
Molecular Weight483.41 g/mol
Exact Mass482.13
IUPAC Name4-(2-bromo-4-ethylphenoxy)-1-(4-quinoxalin-2-ylpiperazin-1-yl)butan-1-one
SMILESCCc1ccc(OCCCC(=O)N2CCN(c3cnc4ccccc4n3)CC2)c(Br)c1
InChIInChI=1S/C24H27BrN4O2/c1-2-18-9-10-22(19(25)16-18)31-15-5-8-24(30)29-13-11-28(12-14-29)23-17-26-20-6-3-4-7-21(20)27-23/h3-4,6-7,9-10,16-17H,2,5,8,11-15H2,1H3
InChIKeyIDSXVPWQZUDIST-UHFFFAOYSA-N
XLogP4.46
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.41
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-1-(4-quinoxalin-2-ylpiperazin-1-yl)ethanone
CID 108741397
4-(2-methylphenoxy)-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one
CID 108765125
4-(2-bromophenoxy)-1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]butan-1-one
CID 55877115
2-(2-methylphenoxy)-1-(4-quinoxalin-2-ylpiperazin-1-yl)ethanone
CID 108741413
2-bromo-1-(4-quinoxalin-2-ylpiperazin-1-yl)propan-1-one
CID 108763902
4-naphthalen-2-yloxy-1-(4-quinolin-2-ylpiperazin-1-yl)butan-1-one
CID 108764163
3,4,5-trimethoxy-N-[2-oxo-2-(4-quinoxalin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 108763927
4-(2,6-dimethylphenoxy)-1-(4-quinolin-2-ylpiperazin-1-yl)butan-1-one
CID 108764157
1-[2-(2-bromo-4-ethylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 54793766
4-(2-chlorophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 108755402
2-(2-nitrophenoxy)-1-(4-quinoxalin-2-ylpiperazin-1-yl)ethanone
CID 108741428
(E)-3-(4-ethoxy-3-methoxyphenyl)-1-(4-quinoxalin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 108763986

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-ethylphenoxy)-1-(4-quinoxalin-2-ylpiperazin-1-yl)butan-1-one?
The IUPAC name of 4-(2-bromo-4-ethylphenoxy)-1-(4-quinoxalin-2-ylpiperazin-1-yl)butan-1-one (CID 108764018) is 4-(2-bromo-4-ethylphenoxy)-1-(4-quinoxalin-2-ylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 4-(2-bromo-4-ethylphenoxy)-1-(4-quinoxalin-2-ylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 4-(2-bromo-4-ethylphenoxy)-1-(4-quinoxalin-2-ylpiperazin-1-yl)butan-1-one is CCc1ccc(OCCCC(=O)N2CCN(c3cnc4ccccc4n3)CC2)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-ethylphenoxy)-1-(4-quinoxalin-2-ylpiperazin-1-yl)butan-1-one?
The InChIKey is IDSXVPWQZUDIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN4O2/c1-2-18-9-10-22(19(25)16-18)31-15-5-8-24(30)29-13-11-28(12-14-29)23-17-26-20-6-3-4-7-21(20)27-23/h3-4,6-7,9-10,16-17H,2,5,8,11-15H2,1H3.
What are the key properties of 4-(2-bromo-4-ethylphenoxy)-1-(4-quinoxalin-2-ylpiperazin-1-yl)butan-1-one?
4-(2-bromo-4-ethylphenoxy)-1-(4-quinoxalin-2-ylpiperazin-1-yl)butan-1-one has a molecular weight of 483.41 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-ethylphenoxy)-1-(4-quinoxalin-2-ylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 108764018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).