methyl 6-[4-(4-bromophenyl)piperazin-1-yl]-3-methyl-3-phenylhexanoate

C24H31BrN2O2 — CID 142045202

IUPACmethyl 6-[4-(4-bromophenyl)piperazin-1-yl]-3-methyl-3-phenylhexanoate
SMILESCOC(=O)CC(C)(CCCN1CCN(c2ccc(Br)cc2)CC1)c1ccccc1
InChIInChI=1S/C24H31BrN2O2/c1-24(19-23(28)29-2,20-7-4-3-5-8-20)13-6-14-26-15-17-27(18-16-26)22-11-9-21(25)10-12-22/h3-5,7-12H,6,13-19H2,1-2H3
InChIKeyPDKNEYOVRBYAJG-UHFFFAOYSA-N
MW459.43 g/mol
LogP4.87
Rot. Bonds8

About methyl 6-[4-(4-bromophenyl)piperazin-1-yl]-3-methyl-3-phenylhexanoate

methyl 6-[4-(4-bromophenyl)piperazin-1-yl]-3-methyl-3-phenylhexanoate (PubChem CID 142045202) has the molecular formula C24H31BrN2O2 and a molecular weight of 459.43 g/mol. Its IUPAC name is methyl 6-[4-(4-bromophenyl)piperazin-1-yl]-3-methyl-3-phenylhexanoate.

Molecular Properties

Compound Namemethyl 6-[4-(4-bromophenyl)piperazin-1-yl]-3-methyl-3-phenylhexanoate
PubChem CID142045202
Molecular FormulaC24H31BrN2O2
Molecular Weight459.43 g/mol
Exact Mass458.16
IUPAC Namemethyl 6-[4-(4-bromophenyl)piperazin-1-yl]-3-methyl-3-phenylhexanoate
SMILESCOC(=O)CC(C)(CCCN1CCN(c2ccc(Br)cc2)CC1)c1ccccc1
InChIInChI=1S/C24H31BrN2O2/c1-24(19-23(28)29-2,20-7-4-3-5-8-20)13-6-14-26-15-17-27(18-16-26)22-11-9-21(25)10-12-22/h3-5,7-12H,6,13-19H2,1-2H3
InChIKeyPDKNEYOVRBYAJG-UHFFFAOYSA-N
XLogP4.87
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 6-[4-(4-bromophenyl)piperazin-1-yl]-3-methyl-3-phenylhexanoate 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 methyl 6-[4-(4-bromophenyl)piperazin-1-yl]-3-methyl-3-phenylhexanoate?
The IUPAC name of methyl 6-[4-(4-bromophenyl)piperazin-1-yl]-3-methyl-3-phenylhexanoate (CID 142045202) is methyl 6-[4-(4-bromophenyl)piperazin-1-yl]-3-methyl-3-phenylhexanoate.
What is the SMILES notation for methyl 6-[4-(4-bromophenyl)piperazin-1-yl]-3-methyl-3-phenylhexanoate?
The canonical SMILES for methyl 6-[4-(4-bromophenyl)piperazin-1-yl]-3-methyl-3-phenylhexanoate is COC(=O)CC(C)(CCCN1CCN(c2ccc(Br)cc2)CC1)c1ccccc1.
What is the InChIKey of methyl 6-[4-(4-bromophenyl)piperazin-1-yl]-3-methyl-3-phenylhexanoate?
The InChIKey is PDKNEYOVRBYAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN2O2/c1-24(19-23(28)29-2,20-7-4-3-5-8-20)13-6-14-26-15-17-27(18-16-26)22-11-9-21(25)10-12-22/h3-5,7-12H,6,13-19H2,1-2H3.
What are the key properties of methyl 6-[4-(4-bromophenyl)piperazin-1-yl]-3-methyl-3-phenylhexanoate?
methyl 6-[4-(4-bromophenyl)piperazin-1-yl]-3-methyl-3-phenylhexanoate has a molecular weight of 459.43 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-(4-bromophenyl)piperazin-1-yl]-3-methyl-3-phenylhexanoate is sourced from PubChem (CID 142045202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).