3,6-dichloro-2-[(3-propoxypiperidin-1-yl)methyl]pyridine

C14H20Cl2N2O — CID 55127726

IUPAC3,6-dichloro-2-[(3-propoxypiperidin-1-yl)methyl]pyridine
SMILESCCCOC1CCCN(Cc2nc(Cl)ccc2Cl)C1
InChIInChI=1S/C14H20Cl2N2O/c1-2-8-19-11-4-3-7-18(9-11)10-13-12(15)5-6-14(16)17-13/h5-6,11H,2-4,7-10H2,1H3
InChIKeySHYLJNJLPCQFJD-UHFFFAOYSA-N
MW303.23 g/mol
LogP3.78
Rot. Bonds5

About 3,6-dichloro-2-[(3-propoxypiperidin-1-yl)methyl]pyridine

3,6-dichloro-2-[(3-propoxypiperidin-1-yl)methyl]pyridine (PubChem CID 55127726) has the molecular formula C14H20Cl2N2O and a molecular weight of 303.23 g/mol. Its IUPAC name is 3,6-dichloro-2-[(3-propoxypiperidin-1-yl)methyl]pyridine.

Molecular Properties

Compound Name3,6-dichloro-2-[(3-propoxypiperidin-1-yl)methyl]pyridine
PubChem CID55127726
Molecular FormulaC14H20Cl2N2O
Molecular Weight303.23 g/mol
Exact Mass302.10
IUPAC Name3,6-dichloro-2-[(3-propoxypiperidin-1-yl)methyl]pyridine
SMILESCCCOC1CCCN(Cc2nc(Cl)ccc2Cl)C1
InChIInChI=1S/C14H20Cl2N2O/c1-2-8-19-11-4-3-7-18(9-11)10-13-12(15)5-6-14(16)17-13/h5-6,11H,2-4,7-10H2,1H3
InChIKeySHYLJNJLPCQFJD-UHFFFAOYSA-N
XLogP3.78
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3,6-dichloro-2-[(3-propoxypiperidin-1-yl)methyl]pyridine?
The IUPAC name of 3,6-dichloro-2-[(3-propoxypiperidin-1-yl)methyl]pyridine (CID 55127726) is 3,6-dichloro-2-[(3-propoxypiperidin-1-yl)methyl]pyridine.
What is the SMILES notation for 3,6-dichloro-2-[(3-propoxypiperidin-1-yl)methyl]pyridine?
The canonical SMILES for 3,6-dichloro-2-[(3-propoxypiperidin-1-yl)methyl]pyridine is CCCOC1CCCN(Cc2nc(Cl)ccc2Cl)C1.
What is the InChIKey of 3,6-dichloro-2-[(3-propoxypiperidin-1-yl)methyl]pyridine?
The InChIKey is SHYLJNJLPCQFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2N2O/c1-2-8-19-11-4-3-7-18(9-11)10-13-12(15)5-6-14(16)17-13/h5-6,11H,2-4,7-10H2,1H3.
What are the key properties of 3,6-dichloro-2-[(3-propoxypiperidin-1-yl)methyl]pyridine?
3,6-dichloro-2-[(3-propoxypiperidin-1-yl)methyl]pyridine has a molecular weight of 303.23 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-[(3-propoxypiperidin-1-yl)methyl]pyridine is sourced from PubChem (CID 55127726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).