3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]pyridine

C20H20N2 — CID 10827222

IUPAC3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]pyridine
SMILESC(#Cc1cccnc1)CCN1CC=C(c2ccccc2)CC1
InChIInChI=1S/C20H20N2/c1-2-9-19(10-3-1)20-11-15-22(16-12-20)14-5-4-7-18-8-6-13-21-17-18/h1-3,6,8-11,13,17H,5,12,14-16H2
InChIKeyQNTNWSQRMBFBSH-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.61
Rot. Bonds3

About 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]pyridine

3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]pyridine (PubChem CID 10827222) has the molecular formula C20H20N2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]pyridine.

Molecular Properties

Compound Name3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]pyridine
PubChem CID10827222
Molecular FormulaC20H20N2
Molecular Weight288.39 g/mol
Exact Mass288.16
IUPAC Name3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]pyridine
SMILESC(#Cc1cccnc1)CCN1CC=C(c2ccccc2)CC1
InChIInChI=1S/C20H20N2/c1-2-9-19(10-3-1)20-11-15-22(16-12-20)14-5-4-7-18-8-6-13-21-17-18/h1-3,6,8-11,13,17H,5,12,14-16H2
InChIKeyQNTNWSQRMBFBSH-UHFFFAOYSA-N
XLogP3.61
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]pyridine?
The IUPAC name of 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]pyridine (CID 10827222) is 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]pyridine.
What is the SMILES notation for 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]pyridine?
The canonical SMILES for 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]pyridine is C(#Cc1cccnc1)CCN1CC=C(c2ccccc2)CC1.
What is the InChIKey of 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]pyridine?
The InChIKey is QNTNWSQRMBFBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2/c1-2-9-19(10-3-1)20-11-15-22(16-12-20)14-5-4-7-18-8-6-13-21-17-18/h1-3,6,8-11,13,17H,5,12,14-16H2.
What are the key properties of 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]pyridine?
3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]pyridine has a molecular weight of 288.39 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]pyridine is sourced from PubChem (CID 10827222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).