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

C18H20ClN3O — CID 10947475

IUPAC2-chloro-5-[(1-methylpyrrolidin-2-yl)methoxy]-3-[(E)-2-pyridin-2-ylethenyl]pyridine
SMILESCN1CCCC1COc1cnc(Cl)c(/C=C/c2ccccn2)c1
InChIInChI=1S/C18H20ClN3O/c1-22-10-4-6-16(22)13-23-17-11-14(18(19)21-12-17)7-8-15-5-2-3-9-20-15/h2-3,5,7-9,11-12,16H,4,6,10,13H2,1H3/b8-7+
InChIKeyOCEYMQBTFQKTEZ-BQYQJAHWSA-N
MW329.83 g/mol
LogP3.77
Rot. Bonds5

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

2-chloro-5-[(1-methylpyrrolidin-2-yl)methoxy]-3-[(E)-2-pyridin-2-ylethenyl]pyridine (PubChem CID 10947475) has the molecular formula C18H20ClN3O and a molecular weight of 329.83 g/mol. Its IUPAC name is 2-chloro-5-[(1-methylpyrrolidin-2-yl)methoxy]-3-[(E)-2-pyridin-2-ylethenyl]pyridine.

Molecular Properties

Compound Name2-chloro-5-[(1-methylpyrrolidin-2-yl)methoxy]-3-[(E)-2-pyridin-2-ylethenyl]pyridine
PubChem CID10947475
Molecular FormulaC18H20ClN3O
Molecular Weight329.83 g/mol
Exact Mass329.13
IUPAC Name2-chloro-5-[(1-methylpyrrolidin-2-yl)methoxy]-3-[(E)-2-pyridin-2-ylethenyl]pyridine
SMILESCN1CCCC1COc1cnc(Cl)c(/C=C/c2ccccn2)c1
InChIInChI=1S/C18H20ClN3O/c1-22-10-4-6-16(22)13-23-17-11-14(18(19)21-12-17)7-8-15-5-2-3-9-20-15/h2-3,5,7-9,11-12,16H,4,6,10,13H2,1H3/b8-7+
InChIKeyOCEYMQBTFQKTEZ-BQYQJAHWSA-N
XLogP3.77
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 53.77
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-methylpyrrolidin-2-yl)methoxy]-3-[(E)-2-pyridin-2-ylethenyl]pyridine?
The IUPAC name of 2-chloro-5-[(1-methylpyrrolidin-2-yl)methoxy]-3-[(E)-2-pyridin-2-ylethenyl]pyridine (CID 10947475) is 2-chloro-5-[(1-methylpyrrolidin-2-yl)methoxy]-3-[(E)-2-pyridin-2-ylethenyl]pyridine.
What is the SMILES notation for 2-chloro-5-[(1-methylpyrrolidin-2-yl)methoxy]-3-[(E)-2-pyridin-2-ylethenyl]pyridine?
The canonical SMILES for 2-chloro-5-[(1-methylpyrrolidin-2-yl)methoxy]-3-[(E)-2-pyridin-2-ylethenyl]pyridine is CN1CCCC1COc1cnc(Cl)c(/C=C/c2ccccn2)c1.
What is the InChIKey of 2-chloro-5-[(1-methylpyrrolidin-2-yl)methoxy]-3-[(E)-2-pyridin-2-ylethenyl]pyridine?
The InChIKey is OCEYMQBTFQKTEZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H20ClN3O/c1-22-10-4-6-16(22)13-23-17-11-14(18(19)21-12-17)7-8-15-5-2-3-9-20-15/h2-3,5,7-9,11-12,16H,4,6,10,13H2,1H3/b8-7+.
What are the key properties of 2-chloro-5-[(1-methylpyrrolidin-2-yl)methoxy]-3-[(E)-2-pyridin-2-ylethenyl]pyridine?
2-chloro-5-[(1-methylpyrrolidin-2-yl)methoxy]-3-[(E)-2-pyridin-2-ylethenyl]pyridine has a molecular weight of 329.83 g/mol, XLogP of 3.77, 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-methylpyrrolidin-2-yl)methoxy]-3-[(E)-2-pyridin-2-ylethenyl]pyridine is sourced from PubChem (CID 10947475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).