1-benzyl-4-(2-ethynylpyrrol-1-yl)piperidine

C18H20N2 — CID 15508240

IUPAC1-benzyl-4-(2-ethynylpyrrol-1-yl)piperidine
SMILESC#Cc1cccn1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H20N2/c1-2-17-9-6-12-20(17)18-10-13-19(14-11-18)15-16-7-4-3-5-8-16/h1,3-9,12,18H,10-11,13-15H2
InChIKeyCNGQSMFIQRDDKI-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.31
Rot. Bonds3

About 1-benzyl-4-(2-ethynylpyrrol-1-yl)piperidine

1-benzyl-4-(2-ethynylpyrrol-1-yl)piperidine (PubChem CID 15508240) has the molecular formula C18H20N2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 1-benzyl-4-(2-ethynylpyrrol-1-yl)piperidine.

Molecular Properties

Compound Name1-benzyl-4-(2-ethynylpyrrol-1-yl)piperidine
PubChem CID15508240
Molecular FormulaC18H20N2
Molecular Weight264.37 g/mol
Exact Mass264.16
IUPAC Name1-benzyl-4-(2-ethynylpyrrol-1-yl)piperidine
SMILESC#Cc1cccn1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H20N2/c1-2-17-9-6-12-20(17)18-10-13-19(14-11-18)15-16-7-4-3-5-8-16/h1,3-9,12,18H,10-11,13-15H2
InChIKeyCNGQSMFIQRDDKI-UHFFFAOYSA-N
XLogP3.31
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.31
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-ethynylpyrrol-1-yl)piperidine?
The IUPAC name of 1-benzyl-4-(2-ethynylpyrrol-1-yl)piperidine (CID 15508240) is 1-benzyl-4-(2-ethynylpyrrol-1-yl)piperidine.
What is the SMILES notation for 1-benzyl-4-(2-ethynylpyrrol-1-yl)piperidine?
The canonical SMILES for 1-benzyl-4-(2-ethynylpyrrol-1-yl)piperidine is C#Cc1cccn1C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-(2-ethynylpyrrol-1-yl)piperidine?
The InChIKey is CNGQSMFIQRDDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2/c1-2-17-9-6-12-20(17)18-10-13-19(14-11-18)15-16-7-4-3-5-8-16/h1,3-9,12,18H,10-11,13-15H2.
What are the key properties of 1-benzyl-4-(2-ethynylpyrrol-1-yl)piperidine?
1-benzyl-4-(2-ethynylpyrrol-1-yl)piperidine has a molecular weight of 264.37 g/mol, XLogP of 3.31, 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-ethynylpyrrol-1-yl)piperidine is sourced from PubChem (CID 15508240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).