5-bromo-2-[2-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]pyridine

C21H23BrN2O — CID 69060172

IUPAC5-bromo-2-[2-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]pyridine
SMILESCC1CCN(CCOc2ccc(C#Cc3ccc(Br)cn3)cc2)CC1
InChIInChI=1S/C21H23BrN2O/c1-17-10-12-24(13-11-17)14-15-25-21-8-3-18(4-9-21)2-6-20-7-5-19(22)16-23-20/h3-5,7-9,16-17H,10-15H2,1H3
InChIKeyOFWLTUSNVWQNSM-UHFFFAOYSA-N
MW399.33 g/mol
LogP4.35
Rot. Bonds4

About 5-bromo-2-[2-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]pyridine

5-bromo-2-[2-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]pyridine (PubChem CID 69060172) has the molecular formula C21H23BrN2O and a molecular weight of 399.33 g/mol. Its IUPAC name is 5-bromo-2-[2-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]pyridine.

Molecular Properties

Compound Name5-bromo-2-[2-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]pyridine
PubChem CID69060172
Molecular FormulaC21H23BrN2O
Molecular Weight399.33 g/mol
Exact Mass398.10
IUPAC Name5-bromo-2-[2-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]pyridine
SMILESCC1CCN(CCOc2ccc(C#Cc3ccc(Br)cn3)cc2)CC1
InChIInChI=1S/C21H23BrN2O/c1-17-10-12-24(13-11-17)14-15-25-21-8-3-18(4-9-21)2-6-20-7-5-19(22)16-23-20/h3-5,7-9,16-17H,10-15H2,1H3
InChIKeyOFWLTUSNVWQNSM-UHFFFAOYSA-N
XLogP4.35
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-2-[2-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]pyridine 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

2-[2-[4-[2-(4-heptan-4-ylpiperidin-1-yl)ethoxy]phenyl]ethynyl]-5-(4-methylphenyl)pyridine
CID 142889888
1-[2-(4-bromophenoxy)ethyl]-4-ethylpiperidine
CID 63456489
1-[2-(4-bromophenoxy)ethyl]piperidin-4-ol
CID 39423005
1-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidin-4-yl]-2,2,2-trifluoroethanone
CID 11497172
1-[2-(4-bromophenoxy)ethyl]-4-ethoxypiperidine
CID 61224076
4-methyl-1-[2-(4-piperidin-1-ylphenoxy)ethyl]piperidine
CID 129300113
1-[2-[2-(4-ethoxyphenoxy)ethoxy]ethyl]-4-methylpiperidine
CID 2298094
[1-[2-(4-bromophenoxy)ethyl]piperidin-4-yl]methanol
CID 60768272
4-[4-(4-methylpiperidin-1-yl)butoxy]benzonitrile;hydrochloride
CID 2993269
1-[1-[2-(4-bromophenoxy)ethyl]piperidin-4-yl]ethanone
CID 63844952
5-[2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]ethynyl]-N-methylpyridin-2-amine
CID 139418021
butyl 4-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidin-4-yl]piperidine-1-carboxylate
CID 142675268

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]pyridine?
The IUPAC name of 5-bromo-2-[2-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]pyridine (CID 69060172) is 5-bromo-2-[2-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]pyridine.
What is the SMILES notation for 5-bromo-2-[2-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]pyridine?
The canonical SMILES for 5-bromo-2-[2-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]pyridine is CC1CCN(CCOc2ccc(C#Cc3ccc(Br)cn3)cc2)CC1.
What is the InChIKey of 5-bromo-2-[2-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]pyridine?
The InChIKey is OFWLTUSNVWQNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O/c1-17-10-12-24(13-11-17)14-15-25-21-8-3-18(4-9-21)2-6-20-7-5-19(22)16-23-20/h3-5,7-9,16-17H,10-15H2,1H3.
What are the key properties of 5-bromo-2-[2-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]pyridine?
5-bromo-2-[2-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]pyridine has a molecular weight of 399.33 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]pyridine is sourced from PubChem (CID 69060172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).