2-chloro-5-[(1-methylazetidin-2-yl)methoxy]-3-[(E)-2-pyridin-4-ylethenyl]pyridine

C17H18ClN3O — CID 10925116

IUPAC2-chloro-5-[(1-methylazetidin-2-yl)methoxy]-3-[(E)-2-pyridin-4-ylethenyl]pyridine
SMILESCN1CCC1COc1cnc(Cl)c(/C=C/c2ccncc2)c1
InChIInChI=1S/C17H18ClN3O/c1-21-9-6-15(21)12-22-16-10-14(17(18)20-11-16)3-2-13-4-7-19-8-5-13/h2-5,7-8,10-11,15H,6,9,12H2,1H3/b3-2+
InChIKeyYFWYBLLFHSNZEH-NSCUHMNNSA-N
MW315.80 g/mol
LogP3.38
Rot. Bonds5

About 2-chloro-5-[(1-methylazetidin-2-yl)methoxy]-3-[(E)-2-pyridin-4-ylethenyl]pyridine

2-chloro-5-[(1-methylazetidin-2-yl)methoxy]-3-[(E)-2-pyridin-4-ylethenyl]pyridine (PubChem CID 10925116) has the molecular formula C17H18ClN3O and a molecular weight of 315.80 g/mol. Its IUPAC name is 2-chloro-5-[(1-methylazetidin-2-yl)methoxy]-3-[(E)-2-pyridin-4-ylethenyl]pyridine.

Molecular Properties

Compound Name2-chloro-5-[(1-methylazetidin-2-yl)methoxy]-3-[(E)-2-pyridin-4-ylethenyl]pyridine
PubChem CID10925116
Molecular FormulaC17H18ClN3O
Molecular Weight315.80 g/mol
Exact Mass315.11
IUPAC Name2-chloro-5-[(1-methylazetidin-2-yl)methoxy]-3-[(E)-2-pyridin-4-ylethenyl]pyridine
SMILESCN1CCC1COc1cnc(Cl)c(/C=C/c2ccncc2)c1
InChIInChI=1S/C17H18ClN3O/c1-21-9-6-15(21)12-22-16-10-14(17(18)20-11-16)3-2-13-4-7-19-8-5-13/h2-5,7-8,10-11,15H,6,9,12H2,1H3/b3-2+
InChIKeyYFWYBLLFHSNZEH-NSCUHMNNSA-N
XLogP3.38
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.38
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 2-chloro-5-[(1-methylazetidin-2-yl)methoxy]-3-[(E)-2-pyridin-4-ylethenyl]pyridine?
The IUPAC name of 2-chloro-5-[(1-methylazetidin-2-yl)methoxy]-3-[(E)-2-pyridin-4-ylethenyl]pyridine (CID 10925116) is 2-chloro-5-[(1-methylazetidin-2-yl)methoxy]-3-[(E)-2-pyridin-4-ylethenyl]pyridine.
What is the SMILES notation for 2-chloro-5-[(1-methylazetidin-2-yl)methoxy]-3-[(E)-2-pyridin-4-ylethenyl]pyridine?
The canonical SMILES for 2-chloro-5-[(1-methylazetidin-2-yl)methoxy]-3-[(E)-2-pyridin-4-ylethenyl]pyridine is CN1CCC1COc1cnc(Cl)c(/C=C/c2ccncc2)c1.
What is the InChIKey of 2-chloro-5-[(1-methylazetidin-2-yl)methoxy]-3-[(E)-2-pyridin-4-ylethenyl]pyridine?
The InChIKey is YFWYBLLFHSNZEH-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H18ClN3O/c1-21-9-6-15(21)12-22-16-10-14(17(18)20-11-16)3-2-13-4-7-19-8-5-13/h2-5,7-8,10-11,15H,6,9,12H2,1H3/b3-2+.
What are the key properties of 2-chloro-5-[(1-methylazetidin-2-yl)methoxy]-3-[(E)-2-pyridin-4-ylethenyl]pyridine?
2-chloro-5-[(1-methylazetidin-2-yl)methoxy]-3-[(E)-2-pyridin-4-ylethenyl]pyridine has a molecular weight of 315.80 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(1-methylazetidin-2-yl)methoxy]-3-[(E)-2-pyridin-4-ylethenyl]pyridine is sourced from PubChem (CID 10925116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).