3-bromo-8-(2-ethyl-5-methylpiperazin-1-yl)quinoline

C16H20BrN3 — CID 116785676

IUPAC3-bromo-8-(2-ethyl-5-methylpiperazin-1-yl)quinoline
SMILESCCC1CNC(C)CN1c1cccc2cc(Br)cnc12
InChIInChI=1S/C16H20BrN3/c1-3-14-9-18-11(2)10-20(14)15-6-4-5-12-7-13(17)8-19-16(12)15/h4-8,11,14,18H,3,9-10H2,1-2H3
InChIKeyXPKPZGYHRBMRIH-UHFFFAOYSA-N
MW334.26 g/mol
LogP3.57
Rot. Bonds2

About 3-bromo-8-(2-ethyl-5-methylpiperazin-1-yl)quinoline

3-bromo-8-(2-ethyl-5-methylpiperazin-1-yl)quinoline (PubChem CID 116785676) has the molecular formula C16H20BrN3 and a molecular weight of 334.26 g/mol. Its IUPAC name is 3-bromo-8-(2-ethyl-5-methylpiperazin-1-yl)quinoline.

Molecular Properties

Compound Name3-bromo-8-(2-ethyl-5-methylpiperazin-1-yl)quinoline
PubChem CID116785676
Molecular FormulaC16H20BrN3
Molecular Weight334.26 g/mol
Exact Mass333.08
IUPAC Name3-bromo-8-(2-ethyl-5-methylpiperazin-1-yl)quinoline
SMILESCCC1CNC(C)CN1c1cccc2cc(Br)cnc12
InChIInChI=1S/C16H20BrN3/c1-3-14-9-18-11(2)10-20(14)15-6-4-5-12-7-13(17)8-19-16(12)15/h4-8,11,14,18H,3,9-10H2,1-2H3
InChIKeyXPKPZGYHRBMRIH-UHFFFAOYSA-N
XLogP3.57
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-bromo-8-(2-ethyl-5-methylpiperazin-1-yl)quinoline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-(2-ethyl-5-methylpiperazin-1-yl)quinoline?
The IUPAC name of 3-bromo-8-(2-ethyl-5-methylpiperazin-1-yl)quinoline (CID 116785676) is 3-bromo-8-(2-ethyl-5-methylpiperazin-1-yl)quinoline.
What is the SMILES notation for 3-bromo-8-(2-ethyl-5-methylpiperazin-1-yl)quinoline?
The canonical SMILES for 3-bromo-8-(2-ethyl-5-methylpiperazin-1-yl)quinoline is CCC1CNC(C)CN1c1cccc2cc(Br)cnc12.
What is the InChIKey of 3-bromo-8-(2-ethyl-5-methylpiperazin-1-yl)quinoline?
The InChIKey is XPKPZGYHRBMRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3/c1-3-14-9-18-11(2)10-20(14)15-6-4-5-12-7-13(17)8-19-16(12)15/h4-8,11,14,18H,3,9-10H2,1-2H3.
What are the key properties of 3-bromo-8-(2-ethyl-5-methylpiperazin-1-yl)quinoline?
3-bromo-8-(2-ethyl-5-methylpiperazin-1-yl)quinoline has a molecular weight of 334.26 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-(2-ethyl-5-methylpiperazin-1-yl)quinoline is sourced from PubChem (CID 116785676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).