2-hexyl-4-[5-[[(2S)-1-methylazetidin-2-yl]methoxy]-3-pyridinyl]pyridine

C21H29N3O — CID 58493695

IUPAC2-hexyl-4-[5-[[(2S)-1-methylazetidin-2-yl]methoxy]-3-pyridinyl]pyridine
SMILESCCCCCCc1cc(-c2cncc(OC[C@@H]3CCN3C)c2)ccn1
InChIInChI=1S/C21H29N3O/c1-3-4-5-6-7-19-12-17(8-10-23-19)18-13-21(15-22-14-18)25-16-20-9-11-24(20)2/h8,10,12-15,20H,3-7,9,11,16H2,1-2H3/t20-/m0/s1
InChIKeyVZPRMMHCYHYDMF-FQEVSTJZSA-N
MW339.48 g/mol
LogP4.35
Rot. Bonds9

About 2-hexyl-4-[5-[[(2S)-1-methylazetidin-2-yl]methoxy]-3-pyridinyl]pyridine

2-hexyl-4-[5-[[(2S)-1-methylazetidin-2-yl]methoxy]-3-pyridinyl]pyridine (PubChem CID 58493695) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is 2-hexyl-4-[5-[[(2S)-1-methylazetidin-2-yl]methoxy]-3-pyridinyl]pyridine.

Molecular Properties

Compound Name2-hexyl-4-[5-[[(2S)-1-methylazetidin-2-yl]methoxy]-3-pyridinyl]pyridine
PubChem CID58493695
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name2-hexyl-4-[5-[[(2S)-1-methylazetidin-2-yl]methoxy]-3-pyridinyl]pyridine
SMILESCCCCCCc1cc(-c2cncc(OC[C@@H]3CCN3C)c2)ccn1
InChIInChI=1S/C21H29N3O/c1-3-4-5-6-7-19-12-17(8-10-23-19)18-13-21(15-22-14-18)25-16-20-9-11-24(20)2/h8,10,12-15,20H,3-7,9,11,16H2,1-2H3/t20-/m0/s1
InChIKeyVZPRMMHCYHYDMF-FQEVSTJZSA-N
XLogP4.35
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hexyl-4-[5-[[(2S)-1-methylazetidin-2-yl]methoxy]-3-pyridinyl]pyridine?
The IUPAC name of 2-hexyl-4-[5-[[(2S)-1-methylazetidin-2-yl]methoxy]-3-pyridinyl]pyridine (CID 58493695) is 2-hexyl-4-[5-[[(2S)-1-methylazetidin-2-yl]methoxy]-3-pyridinyl]pyridine.
What is the SMILES notation for 2-hexyl-4-[5-[[(2S)-1-methylazetidin-2-yl]methoxy]-3-pyridinyl]pyridine?
The canonical SMILES for 2-hexyl-4-[5-[[(2S)-1-methylazetidin-2-yl]methoxy]-3-pyridinyl]pyridine is CCCCCCc1cc(-c2cncc(OC[C@@H]3CCN3C)c2)ccn1.
What is the InChIKey of 2-hexyl-4-[5-[[(2S)-1-methylazetidin-2-yl]methoxy]-3-pyridinyl]pyridine?
The InChIKey is VZPRMMHCYHYDMF-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H29N3O/c1-3-4-5-6-7-19-12-17(8-10-23-19)18-13-21(15-22-14-18)25-16-20-9-11-24(20)2/h8,10,12-15,20H,3-7,9,11,16H2,1-2H3/t20-/m0/s1.
What are the key properties of 2-hexyl-4-[5-[[(2S)-1-methylazetidin-2-yl]methoxy]-3-pyridinyl]pyridine?
2-hexyl-4-[5-[[(2S)-1-methylazetidin-2-yl]methoxy]-3-pyridinyl]pyridine has a molecular weight of 339.48 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-4-[5-[[(2S)-1-methylazetidin-2-yl]methoxy]-3-pyridinyl]pyridine is sourced from PubChem (CID 58493695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).