1-benzyl-4-[2-(2-phenylethynyl)pyrrol-1-yl]piperidine

C24H24N2 — CID 15508238

IUPAC1-benzyl-4-[2-(2-phenylethynyl)pyrrol-1-yl]piperidine
SMILESC(#Cc1cccn1C1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C24H24N2/c1-3-8-21(9-4-1)13-14-23-12-7-17-26(23)24-15-18-25(19-16-24)20-22-10-5-2-6-11-22/h1-12,17,24H,15-16,18-20H2
InChIKeyLGKGAIBCFWVOCC-UHFFFAOYSA-N
MW340.47 g/mol
LogP4.72
Rot. Bonds3

About 1-benzyl-4-[2-(2-phenylethynyl)pyrrol-1-yl]piperidine

1-benzyl-4-[2-(2-phenylethynyl)pyrrol-1-yl]piperidine (PubChem CID 15508238) has the molecular formula C24H24N2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-benzyl-4-[2-(2-phenylethynyl)pyrrol-1-yl]piperidine.

Molecular Properties

Compound Name1-benzyl-4-[2-(2-phenylethynyl)pyrrol-1-yl]piperidine
PubChem CID15508238
Molecular FormulaC24H24N2
Molecular Weight340.47 g/mol
Exact Mass340.19
IUPAC Name1-benzyl-4-[2-(2-phenylethynyl)pyrrol-1-yl]piperidine
SMILESC(#Cc1cccn1C1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C24H24N2/c1-3-8-21(9-4-1)13-14-23-12-7-17-26(23)24-15-18-25(19-16-24)20-22-10-5-2-6-11-22/h1-12,17,24H,15-16,18-20H2
InChIKeyLGKGAIBCFWVOCC-UHFFFAOYSA-N
XLogP4.72
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.72
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 1-benzyl-4-[2-(2-phenylethynyl)pyrrol-1-yl]piperidine?
The IUPAC name of 1-benzyl-4-[2-(2-phenylethynyl)pyrrol-1-yl]piperidine (CID 15508238) is 1-benzyl-4-[2-(2-phenylethynyl)pyrrol-1-yl]piperidine.
What is the SMILES notation for 1-benzyl-4-[2-(2-phenylethynyl)pyrrol-1-yl]piperidine?
The canonical SMILES for 1-benzyl-4-[2-(2-phenylethynyl)pyrrol-1-yl]piperidine is C(#Cc1cccn1C1CCN(Cc2ccccc2)CC1)c1ccccc1.
What is the InChIKey of 1-benzyl-4-[2-(2-phenylethynyl)pyrrol-1-yl]piperidine?
The InChIKey is LGKGAIBCFWVOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2/c1-3-8-21(9-4-1)13-14-23-12-7-17-26(23)24-15-18-25(19-16-24)20-22-10-5-2-6-11-22/h1-12,17,24H,15-16,18-20H2.
What are the key properties of 1-benzyl-4-[2-(2-phenylethynyl)pyrrol-1-yl]piperidine?
1-benzyl-4-[2-(2-phenylethynyl)pyrrol-1-yl]piperidine has a molecular weight of 340.47 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[2-(2-phenylethynyl)pyrrol-1-yl]piperidine is sourced from PubChem (CID 15508238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).