2-[(1R,3R)-3-ethylcyclohexyl]-5-(2-phenylethynyl)pyridine

C21H23N — CID 67458263

IUPAC2-[(1R,3R)-3-ethylcyclohexyl]-5-(2-phenylethynyl)pyridine
SMILESCC[C@@H]1CCC[C@@H](c2ccc(C#Cc3ccccc3)cn2)C1
InChIInChI=1S/C21H23N/c1-2-17-9-6-10-20(15-17)21-14-13-19(16-22-21)12-11-18-7-4-3-5-8-18/h3-5,7-8,13-14,16-17,20H,2,6,9-10,15H2,1H3/t17-,20-/m1/s1
InChIKeyYPLRKSMRQZFTKJ-YLJYHZDGSA-N
MW289.42 g/mol
LogP5.17
Rot. Bonds2

About 2-[(1R,3R)-3-ethylcyclohexyl]-5-(2-phenylethynyl)pyridine

2-[(1R,3R)-3-ethylcyclohexyl]-5-(2-phenylethynyl)pyridine (PubChem CID 67458263) has the molecular formula C21H23N and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-[(1R,3R)-3-ethylcyclohexyl]-5-(2-phenylethynyl)pyridine.

Molecular Properties

Compound Name2-[(1R,3R)-3-ethylcyclohexyl]-5-(2-phenylethynyl)pyridine
PubChem CID67458263
Molecular FormulaC21H23N
Molecular Weight289.42 g/mol
Exact Mass289.18
IUPAC Name2-[(1R,3R)-3-ethylcyclohexyl]-5-(2-phenylethynyl)pyridine
SMILESCC[C@@H]1CCC[C@@H](c2ccc(C#Cc3ccccc3)cn2)C1
InChIInChI=1S/C21H23N/c1-2-17-9-6-10-20(15-17)21-14-13-19(16-22-21)12-11-18-7-4-3-5-8-18/h3-5,7-8,13-14,16-17,20H,2,6,9-10,15H2,1H3/t17-,20-/m1/s1
InChIKeyYPLRKSMRQZFTKJ-YLJYHZDGSA-N
XLogP5.17
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.42
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(5-tert-butyl-5-methylpyrrolidin-3-yl)-5-(2-phenylethynyl)pyridine
CID 141314304
5-[2-(3-fluorophenyl)ethynyl]-2-[(1S,3S)-3-methylcyclopentyl]pyridine
CID 70979688
2-(3-ethylcyclohexyl)-1,3-thiazole-5-carbaldehyde
CID 65415619
5-tert-butyl-5-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one
CID 141314277
4-[2-(6-cyclohexyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;hydrochloride
CID 16663136
(3aR,6aS)-1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one
CID 58464137
2-(3-ethylcyclohexyl)-1-phenylethanone
CID 79428507
N,N-dimethyl-5-(2-phenylethynyl)pyridin-2-amine
CID 58483730
2-ethoxy-5-(2-phenylethynyl)pyrimidine
CID 44592675
4-amino-2-(3-ethylcyclohexyl)pyrimidine-5-carbonitrile
CID 65413263
N-[[3-(3-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65401412
5-cyano-N-(3-ethylcyclohexyl)pyridine-2-carboxamide
CID 64748832

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-3-ethylcyclohexyl]-5-(2-phenylethynyl)pyridine?
The IUPAC name of 2-[(1R,3R)-3-ethylcyclohexyl]-5-(2-phenylethynyl)pyridine (CID 67458263) is 2-[(1R,3R)-3-ethylcyclohexyl]-5-(2-phenylethynyl)pyridine.
What is the SMILES notation for 2-[(1R,3R)-3-ethylcyclohexyl]-5-(2-phenylethynyl)pyridine?
The canonical SMILES for 2-[(1R,3R)-3-ethylcyclohexyl]-5-(2-phenylethynyl)pyridine is CC[C@@H]1CCC[C@@H](c2ccc(C#Cc3ccccc3)cn2)C1.
What is the InChIKey of 2-[(1R,3R)-3-ethylcyclohexyl]-5-(2-phenylethynyl)pyridine?
The InChIKey is YPLRKSMRQZFTKJ-YLJYHZDGSA-N. The full InChI is InChI=1S/C21H23N/c1-2-17-9-6-10-20(15-17)21-14-13-19(16-22-21)12-11-18-7-4-3-5-8-18/h3-5,7-8,13-14,16-17,20H,2,6,9-10,15H2,1H3/t17-,20-/m1/s1.
What are the key properties of 2-[(1R,3R)-3-ethylcyclohexyl]-5-(2-phenylethynyl)pyridine?
2-[(1R,3R)-3-ethylcyclohexyl]-5-(2-phenylethynyl)pyridine has a molecular weight of 289.42 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R)-3-ethylcyclohexyl]-5-(2-phenylethynyl)pyridine is sourced from PubChem (CID 67458263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).