1-[3-[(6-chloro-3-pyridinyl)oxy]phenyl]-4-methylpiperazine

C16H18ClN3O — CID 59588917

IUPAC1-[3-[(6-chloro-3-pyridinyl)oxy]phenyl]-4-methylpiperazine
SMILESCN1CCN(c2cccc(Oc3ccc(Cl)nc3)c2)CC1
InChIInChI=1S/C16H18ClN3O/c1-19-7-9-20(10-8-19)13-3-2-4-14(11-13)21-15-5-6-16(17)18-12-15/h2-6,11-12H,7-10H2,1H3
InChIKeyRFXDXTZYQHDERF-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.28
Rot. Bonds3

About 1-[3-[(6-chloro-3-pyridinyl)oxy]phenyl]-4-methylpiperazine

1-[3-[(6-chloro-3-pyridinyl)oxy]phenyl]-4-methylpiperazine (PubChem CID 59588917) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 1-[3-[(6-chloro-3-pyridinyl)oxy]phenyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[3-[(6-chloro-3-pyridinyl)oxy]phenyl]-4-methylpiperazine
PubChem CID59588917
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name1-[3-[(6-chloro-3-pyridinyl)oxy]phenyl]-4-methylpiperazine
SMILESCN1CCN(c2cccc(Oc3ccc(Cl)nc3)c2)CC1
InChIInChI=1S/C16H18ClN3O/c1-19-7-9-20(10-8-19)13-3-2-4-14(11-13)21-15-5-6-16(17)18-12-15/h2-6,11-12H,7-10H2,1H3
InChIKeyRFXDXTZYQHDERF-UHFFFAOYSA-N
XLogP3.28
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.28
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-[3-[(6-chloro-3-pyridinyl)oxy]phenyl]-4-methylpiperazine?
The IUPAC name of 1-[3-[(6-chloro-3-pyridinyl)oxy]phenyl]-4-methylpiperazine (CID 59588917) is 1-[3-[(6-chloro-3-pyridinyl)oxy]phenyl]-4-methylpiperazine.
What is the SMILES notation for 1-[3-[(6-chloro-3-pyridinyl)oxy]phenyl]-4-methylpiperazine?
The canonical SMILES for 1-[3-[(6-chloro-3-pyridinyl)oxy]phenyl]-4-methylpiperazine is CN1CCN(c2cccc(Oc3ccc(Cl)nc3)c2)CC1.
What is the InChIKey of 1-[3-[(6-chloro-3-pyridinyl)oxy]phenyl]-4-methylpiperazine?
The InChIKey is RFXDXTZYQHDERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-19-7-9-20(10-8-19)13-3-2-4-14(11-13)21-15-5-6-16(17)18-12-15/h2-6,11-12H,7-10H2,1H3.
What are the key properties of 1-[3-[(6-chloro-3-pyridinyl)oxy]phenyl]-4-methylpiperazine?
1-[3-[(6-chloro-3-pyridinyl)oxy]phenyl]-4-methylpiperazine has a molecular weight of 303.79 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(6-chloro-3-pyridinyl)oxy]phenyl]-4-methylpiperazine is sourced from PubChem (CID 59588917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).