1-(4-bromophenyl)-2-[(5-chloro-3-pyridinyl)oxymethyl]piperazine

C16H17BrClN3O — CID 68843460

IUPAC1-(4-bromophenyl)-2-[(5-chloro-3-pyridinyl)oxymethyl]piperazine
SMILESClc1cncc(OCC2CNCCN2c2ccc(Br)cc2)c1
InChIInChI=1S/C16H17BrClN3O/c17-12-1-3-14(4-2-12)21-6-5-19-9-15(21)11-22-16-7-13(18)8-20-10-16/h1-4,7-8,10,15,19H,5-6,9,11H2
InChIKeyNBQQVIQUZWRMJR-UHFFFAOYSA-N
MW382.69 g/mol
LogP3.35
Rot. Bonds4

About 1-(4-bromophenyl)-2-[(5-chloro-3-pyridinyl)oxymethyl]piperazine

1-(4-bromophenyl)-2-[(5-chloro-3-pyridinyl)oxymethyl]piperazine (PubChem CID 68843460) has the molecular formula C16H17BrClN3O and a molecular weight of 382.69 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[(5-chloro-3-pyridinyl)oxymethyl]piperazine.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[(5-chloro-3-pyridinyl)oxymethyl]piperazine
PubChem CID68843460
Molecular FormulaC16H17BrClN3O
Molecular Weight382.69 g/mol
Exact Mass381.02
IUPAC Name1-(4-bromophenyl)-2-[(5-chloro-3-pyridinyl)oxymethyl]piperazine
SMILESClc1cncc(OCC2CNCCN2c2ccc(Br)cc2)c1
InChIInChI=1S/C16H17BrClN3O/c17-12-1-3-14(4-2-12)21-6-5-19-9-15(21)11-22-16-7-13(18)8-20-10-16/h1-4,7-8,10,15,19H,5-6,9,11H2
InChIKeyNBQQVIQUZWRMJR-UHFFFAOYSA-N
XLogP3.35
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.69
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[(5-chloro-3-pyridinyl)oxymethyl]piperazine?
The IUPAC name of 1-(4-bromophenyl)-2-[(5-chloro-3-pyridinyl)oxymethyl]piperazine (CID 68843460) is 1-(4-bromophenyl)-2-[(5-chloro-3-pyridinyl)oxymethyl]piperazine.
What is the SMILES notation for 1-(4-bromophenyl)-2-[(5-chloro-3-pyridinyl)oxymethyl]piperazine?
The canonical SMILES for 1-(4-bromophenyl)-2-[(5-chloro-3-pyridinyl)oxymethyl]piperazine is Clc1cncc(OCC2CNCCN2c2ccc(Br)cc2)c1.
What is the InChIKey of 1-(4-bromophenyl)-2-[(5-chloro-3-pyridinyl)oxymethyl]piperazine?
The InChIKey is NBQQVIQUZWRMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClN3O/c17-12-1-3-14(4-2-12)21-6-5-19-9-15(21)11-22-16-7-13(18)8-20-10-16/h1-4,7-8,10,15,19H,5-6,9,11H2.
What are the key properties of 1-(4-bromophenyl)-2-[(5-chloro-3-pyridinyl)oxymethyl]piperazine?
1-(4-bromophenyl)-2-[(5-chloro-3-pyridinyl)oxymethyl]piperazine has a molecular weight of 382.69 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[(5-chloro-3-pyridinyl)oxymethyl]piperazine is sourced from PubChem (CID 68843460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).