propan-2-yl 2-[[3-(4-bromophenyl)piperazin-1-yl]methyl]benzoate

C21H25BrN2O2 — CID 141484894

IUPACpropan-2-yl 2-[[3-(4-bromophenyl)piperazin-1-yl]methyl]benzoate
SMILESCC(C)OC(=O)c1ccccc1CN1CCNC(c2ccc(Br)cc2)C1
InChIInChI=1S/C21H25BrN2O2/c1-15(2)26-21(25)19-6-4-3-5-17(19)13-24-12-11-23-20(14-24)16-7-9-18(22)10-8-16/h3-10,15,20,23H,11-14H2,1-2H3
InChIKeyFHHRVFKFUBPNAS-UHFFFAOYSA-N
MW417.35 g/mol
LogP4.16
Rot. Bonds5

About propan-2-yl 2-[[3-(4-bromophenyl)piperazin-1-yl]methyl]benzoate

propan-2-yl 2-[[3-(4-bromophenyl)piperazin-1-yl]methyl]benzoate (PubChem CID 141484894) has the molecular formula C21H25BrN2O2 and a molecular weight of 417.35 g/mol. Its IUPAC name is propan-2-yl 2-[[3-(4-bromophenyl)piperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[3-(4-bromophenyl)piperazin-1-yl]methyl]benzoate
PubChem CID141484894
Molecular FormulaC21H25BrN2O2
Molecular Weight417.35 g/mol
Exact Mass416.11
IUPAC Namepropan-2-yl 2-[[3-(4-bromophenyl)piperazin-1-yl]methyl]benzoate
SMILESCC(C)OC(=O)c1ccccc1CN1CCNC(c2ccc(Br)cc2)C1
InChIInChI=1S/C21H25BrN2O2/c1-15(2)26-21(25)19-6-4-3-5-17(19)13-24-12-11-23-20(14-24)16-7-9-18(22)10-8-16/h3-10,15,20,23H,11-14H2,1-2H3
InChIKeyFHHRVFKFUBPNAS-UHFFFAOYSA-N
XLogP4.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[3-(4-bromophenyl)piperazin-1-yl]methyl]benzoate?
The IUPAC name of propan-2-yl 2-[[3-(4-bromophenyl)piperazin-1-yl]methyl]benzoate (CID 141484894) is propan-2-yl 2-[[3-(4-bromophenyl)piperazin-1-yl]methyl]benzoate.
What is the SMILES notation for propan-2-yl 2-[[3-(4-bromophenyl)piperazin-1-yl]methyl]benzoate?
The canonical SMILES for propan-2-yl 2-[[3-(4-bromophenyl)piperazin-1-yl]methyl]benzoate is CC(C)OC(=O)c1ccccc1CN1CCNC(c2ccc(Br)cc2)C1.
What is the InChIKey of propan-2-yl 2-[[3-(4-bromophenyl)piperazin-1-yl]methyl]benzoate?
The InChIKey is FHHRVFKFUBPNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O2/c1-15(2)26-21(25)19-6-4-3-5-17(19)13-24-12-11-23-20(14-24)16-7-9-18(22)10-8-16/h3-10,15,20,23H,11-14H2,1-2H3.
What are the key properties of propan-2-yl 2-[[3-(4-bromophenyl)piperazin-1-yl]methyl]benzoate?
propan-2-yl 2-[[3-(4-bromophenyl)piperazin-1-yl]methyl]benzoate has a molecular weight of 417.35 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[3-(4-bromophenyl)piperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 141484894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).