7-[1-(4-bromophenyl)-1-piperazin-2-ylethyl]quinoline

C21H22BrN3 — CID 173392433

IUPAC7-[1-(4-bromophenyl)-1-piperazin-2-ylethyl]quinoline
SMILESCC(c1ccc(Br)cc1)(c1ccc2cccnc2c1)C1CNCCN1
InChIInChI=1S/C21H22BrN3/c1-21(20-14-23-11-12-25-20,16-6-8-18(22)9-7-16)17-5-4-15-3-2-10-24-19(15)13-17/h2-10,13,20,23,25H,11-12,14H2,1H3
InChIKeyRJHNDTUHKVDYGV-UHFFFAOYSA-N
MW396.33 g/mol
LogP3.86
Rot. Bonds3

About 7-[1-(4-bromophenyl)-1-piperazin-2-ylethyl]quinoline

7-[1-(4-bromophenyl)-1-piperazin-2-ylethyl]quinoline (PubChem CID 173392433) has the molecular formula C21H22BrN3 and a molecular weight of 396.33 g/mol. Its IUPAC name is 7-[1-(4-bromophenyl)-1-piperazin-2-ylethyl]quinoline.

Molecular Properties

Compound Name7-[1-(4-bromophenyl)-1-piperazin-2-ylethyl]quinoline
PubChem CID173392433
Molecular FormulaC21H22BrN3
Molecular Weight396.33 g/mol
Exact Mass395.10
IUPAC Name7-[1-(4-bromophenyl)-1-piperazin-2-ylethyl]quinoline
SMILESCC(c1ccc(Br)cc1)(c1ccc2cccnc2c1)C1CNCCN1
InChIInChI=1S/C21H22BrN3/c1-21(20-14-23-11-12-25-20,16-6-8-18(22)9-7-16)17-5-4-15-3-2-10-24-19(15)13-17/h2-10,13,20,23,25H,11-12,14H2,1H3
InChIKeyRJHNDTUHKVDYGV-UHFFFAOYSA-N
XLogP3.86
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(4-bromophenyl)-1-piperazin-2-ylethyl]quinoline?
The IUPAC name of 7-[1-(4-bromophenyl)-1-piperazin-2-ylethyl]quinoline (CID 173392433) is 7-[1-(4-bromophenyl)-1-piperazin-2-ylethyl]quinoline.
What is the SMILES notation for 7-[1-(4-bromophenyl)-1-piperazin-2-ylethyl]quinoline?
The canonical SMILES for 7-[1-(4-bromophenyl)-1-piperazin-2-ylethyl]quinoline is CC(c1ccc(Br)cc1)(c1ccc2cccnc2c1)C1CNCCN1.
What is the InChIKey of 7-[1-(4-bromophenyl)-1-piperazin-2-ylethyl]quinoline?
The InChIKey is RJHNDTUHKVDYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3/c1-21(20-14-23-11-12-25-20,16-6-8-18(22)9-7-16)17-5-4-15-3-2-10-24-19(15)13-17/h2-10,13,20,23,25H,11-12,14H2,1H3.
What are the key properties of 7-[1-(4-bromophenyl)-1-piperazin-2-ylethyl]quinoline?
7-[1-(4-bromophenyl)-1-piperazin-2-ylethyl]quinoline has a molecular weight of 396.33 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(4-bromophenyl)-1-piperazin-2-ylethyl]quinoline is sourced from PubChem (CID 173392433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).