[2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate

C20H24BrN3O2 — CID 174664396

IUPAC[2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1cccnc1N1CCN(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C20H24BrN3O2/c1-15(2)20(25)26-18-7-4-8-22-19(18)24-11-9-23(10-12-24)14-16-5-3-6-17(21)13-16/h3-8,13,15H,9-12,14H2,1-2H3
InChIKeyXVOXGBKUSACIGZ-UHFFFAOYSA-N
MW418.34 g/mol
LogP3.73
Rot. Bonds5

About [2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate

[2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate (PubChem CID 174664396) has the molecular formula C20H24BrN3O2 and a molecular weight of 418.34 g/mol. Its IUPAC name is [2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate
PubChem CID174664396
Molecular FormulaC20H24BrN3O2
Molecular Weight418.34 g/mol
Exact Mass417.11
IUPAC Name[2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1cccnc1N1CCN(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C20H24BrN3O2/c1-15(2)20(25)26-18-7-4-8-22-19(18)24-11-9-23(10-12-24)14-16-5-3-6-17(21)13-16/h3-8,13,15H,9-12,14H2,1-2H3
InChIKeyXVOXGBKUSACIGZ-UHFFFAOYSA-N
XLogP3.73
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate 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 [2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate?
The IUPAC name of [2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate (CID 174664396) is [2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate.
What is the SMILES notation for [2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate?
The canonical SMILES for [2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate is CC(C)C(=O)Oc1cccnc1N1CCN(Cc2cccc(Br)c2)CC1.
What is the InChIKey of [2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate?
The InChIKey is XVOXGBKUSACIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O2/c1-15(2)20(25)26-18-7-4-8-22-19(18)24-11-9-23(10-12-24)14-16-5-3-6-17(21)13-16/h3-8,13,15H,9-12,14H2,1-2H3.
What are the key properties of [2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate?
[2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate has a molecular weight of 418.34 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate is sourced from PubChem (CID 174664396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).