4-(2-bromophenoxy)-1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]butan-1-one

C19H21BrClN3O2 — CID 55877115

IUPAC4-(2-bromophenoxy)-1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]butan-1-one
SMILESO=C(CCCOc1ccccc1Br)N1CCN(c2cccc(Cl)n2)CC1
InChIInChI=1S/C19H21BrClN3O2/c20-15-5-1-2-6-16(15)26-14-4-9-19(25)24-12-10-23(11-13-24)18-8-3-7-17(21)22-18/h1-3,5-8H,4,9-14H2
InChIKeyLPRPKGZVYYAUJH-UHFFFAOYSA-N
MW438.75 g/mol
LogP4.01
Rot. Bonds6

About 4-(2-bromophenoxy)-1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]butan-1-one

4-(2-bromophenoxy)-1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]butan-1-one (PubChem CID 55877115) has the molecular formula C19H21BrClN3O2 and a molecular weight of 438.75 g/mol. Its IUPAC name is 4-(2-bromophenoxy)-1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2-bromophenoxy)-1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]butan-1-one
PubChem CID55877115
Molecular FormulaC19H21BrClN3O2
Molecular Weight438.75 g/mol
Exact Mass437.05
IUPAC Name4-(2-bromophenoxy)-1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]butan-1-one
SMILESO=C(CCCOc1ccccc1Br)N1CCN(c2cccc(Cl)n2)CC1
InChIInChI=1S/C19H21BrClN3O2/c20-15-5-1-2-6-16(15)26-14-4-9-19(25)24-12-10-23(11-13-24)18-8-3-7-17(21)22-18/h1-3,5-8H,4,9-14H2
InChIKeyLPRPKGZVYYAUJH-UHFFFAOYSA-N
XLogP4.01
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.75
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(2-bromophenoxy)-1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-chlorophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 108755402
4-(2-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 49316833
1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-2-(2,6-dichlorophenyl)ethanone
CID 60526232
4-(2-bromo-4-ethylphenoxy)-1-(4-quinoxalin-2-ylpiperazin-1-yl)butan-1-one
CID 108764018
4-(2-bromophenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119562734
4-(2-chlorophenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 108759695
1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one
CID 55876605
4-(2-chlorophenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536281
4-(2,4-dichlorophenoxy)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one
CID 55808389
4-(2-methylphenoxy)-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one
CID 108765125
1-(4-aminopiperidin-1-yl)-3-(2-bromophenoxy)propan-1-one
CID 119372982
1-[4-(2-chlorophenyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 55345739

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenoxy)-1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(2-bromophenoxy)-1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]butan-1-one (CID 55877115) is 4-(2-bromophenoxy)-1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2-bromophenoxy)-1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(2-bromophenoxy)-1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]butan-1-one is O=C(CCCOc1ccccc1Br)N1CCN(c2cccc(Cl)n2)CC1.
What is the InChIKey of 4-(2-bromophenoxy)-1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]butan-1-one?
The InChIKey is LPRPKGZVYYAUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrClN3O2/c20-15-5-1-2-6-16(15)26-14-4-9-19(25)24-12-10-23(11-13-24)18-8-3-7-17(21)22-18/h1-3,5-8H,4,9-14H2.
What are the key properties of 4-(2-bromophenoxy)-1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]butan-1-one?
4-(2-bromophenoxy)-1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]butan-1-one has a molecular weight of 438.75 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenoxy)-1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 55877115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).