3-[(5E)-5-[(4-butoxyphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine

C21H24N2O — CID 46702868

IUPAC3-[(5E)-5-[(4-butoxyphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine
SMILESCCCCOc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIInChI=1S/C21H24N2O/c1-2-3-14-24-20-10-8-17(9-11-20)15-18-6-5-13-23-21(18)19-7-4-12-22-16-19/h4,7-12,15-16H,2-3,5-6,13-14H2,1H3/b18-15+
InChIKeyASLSPAXPBKVBEJ-OBGWFSINSA-N
MW320.44 g/mol
LogP4.93
Rot. Bonds6

About 3-[(5E)-5-[(4-butoxyphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine

3-[(5E)-5-[(4-butoxyphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine (PubChem CID 46702868) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is 3-[(5E)-5-[(4-butoxyphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine.

Molecular Properties

Compound Name3-[(5E)-5-[(4-butoxyphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine
PubChem CID46702868
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name3-[(5E)-5-[(4-butoxyphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine
SMILESCCCCOc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIInChI=1S/C21H24N2O/c1-2-3-14-24-20-10-8-17(9-11-20)15-18-6-5-13-23-21(18)19-7-4-12-22-16-19/h4,7-12,15-16H,2-3,5-6,13-14H2,1H3/b18-15+
InChIKeyASLSPAXPBKVBEJ-OBGWFSINSA-N
XLogP4.93
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-[(5E)-5-[(4-butoxyphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine?
The IUPAC name of 3-[(5E)-5-[(4-butoxyphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine (CID 46702868) is 3-[(5E)-5-[(4-butoxyphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine.
What is the SMILES notation for 3-[(5E)-5-[(4-butoxyphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine?
The canonical SMILES for 3-[(5E)-5-[(4-butoxyphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine is CCCCOc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1.
What is the InChIKey of 3-[(5E)-5-[(4-butoxyphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine?
The InChIKey is ASLSPAXPBKVBEJ-OBGWFSINSA-N. The full InChI is InChI=1S/C21H24N2O/c1-2-3-14-24-20-10-8-17(9-11-20)15-18-6-5-13-23-21(18)19-7-4-12-22-16-19/h4,7-12,15-16H,2-3,5-6,13-14H2,1H3/b18-15+.
What are the key properties of 3-[(5E)-5-[(4-butoxyphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine?
3-[(5E)-5-[(4-butoxyphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine has a molecular weight of 320.44 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-5-[(4-butoxyphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine is sourced from PubChem (CID 46702868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).