1-(6-bromo-5-methoxy-2-pyridinyl)-4-ethylpiperazine

C12H18BrN3O — CID 88570050

IUPAC1-(6-bromo-5-methoxy-2-pyridinyl)-4-ethylpiperazine
SMILESCCN1CCN(c2ccc(OC)c(Br)n2)CC1
InChIInChI=1S/C12H18BrN3O/c1-3-15-6-8-16(9-7-15)11-5-4-10(17-2)12(13)14-11/h4-5H,3,6-9H2,1-2H3
InChIKeyAJCZGCKSROJJCP-UHFFFAOYSA-N
MW300.20 g/mol
LogP1.99
Rot. Bonds3

About 1-(6-bromo-5-methoxy-2-pyridinyl)-4-ethylpiperazine

1-(6-bromo-5-methoxy-2-pyridinyl)-4-ethylpiperazine (PubChem CID 88570050) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 1-(6-bromo-5-methoxy-2-pyridinyl)-4-ethylpiperazine.

Molecular Properties

Compound Name1-(6-bromo-5-methoxy-2-pyridinyl)-4-ethylpiperazine
PubChem CID88570050
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name1-(6-bromo-5-methoxy-2-pyridinyl)-4-ethylpiperazine
SMILESCCN1CCN(c2ccc(OC)c(Br)n2)CC1
InChIInChI=1S/C12H18BrN3O/c1-3-15-6-8-16(9-7-15)11-5-4-10(17-2)12(13)14-11/h4-5H,3,6-9H2,1-2H3
InChIKeyAJCZGCKSROJJCP-UHFFFAOYSA-N
XLogP1.99
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-5-methoxy-2-pyridinyl)-4-ethylpiperazine?
The IUPAC name of 1-(6-bromo-5-methoxy-2-pyridinyl)-4-ethylpiperazine (CID 88570050) is 1-(6-bromo-5-methoxy-2-pyridinyl)-4-ethylpiperazine.
What is the SMILES notation for 1-(6-bromo-5-methoxy-2-pyridinyl)-4-ethylpiperazine?
The canonical SMILES for 1-(6-bromo-5-methoxy-2-pyridinyl)-4-ethylpiperazine is CCN1CCN(c2ccc(OC)c(Br)n2)CC1.
What is the InChIKey of 1-(6-bromo-5-methoxy-2-pyridinyl)-4-ethylpiperazine?
The InChIKey is AJCZGCKSROJJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-3-15-6-8-16(9-7-15)11-5-4-10(17-2)12(13)14-11/h4-5H,3,6-9H2,1-2H3.
What are the key properties of 1-(6-bromo-5-methoxy-2-pyridinyl)-4-ethylpiperazine?
1-(6-bromo-5-methoxy-2-pyridinyl)-4-ethylpiperazine has a molecular weight of 300.20 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-5-methoxy-2-pyridinyl)-4-ethylpiperazine is sourced from PubChem (CID 88570050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).