1-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine

C20H28N2 — CID 10236461

IUPAC1-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine
SMILESC(#Cc1cccc(CN2CCCC2)c1)CCN1CCCCC1
InChIInChI=1S/C20H28N2/c1-3-12-21(13-4-1)14-5-2-9-19-10-8-11-20(17-19)18-22-15-6-7-16-22/h8,10-11,17H,1,3-7,12-16,18H2
InChIKeyCQEZMXAJOCXNTK-UHFFFAOYSA-N
MW296.46 g/mol
LogP3.51
Rot. Bonds4

About 1-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine

1-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine (PubChem CID 10236461) has the molecular formula C20H28N2 and a molecular weight of 296.46 g/mol. Its IUPAC name is 1-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine.

Molecular Properties

Compound Name1-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine
PubChem CID10236461
Molecular FormulaC20H28N2
Molecular Weight296.46 g/mol
Exact Mass296.23
IUPAC Name1-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine
SMILESC(#Cc1cccc(CN2CCCC2)c1)CCN1CCCCC1
InChIInChI=1S/C20H28N2/c1-3-12-21(13-4-1)14-5-2-9-19-10-8-11-20(17-19)18-22-15-6-7-16-22/h8,10-11,17H,1,3-7,12-16,18H2
InChIKeyCQEZMXAJOCXNTK-UHFFFAOYSA-N
XLogP3.51
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 53.51
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-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine?
The IUPAC name of 1-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine (CID 10236461) is 1-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine.
What is the SMILES notation for 1-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine?
The canonical SMILES for 1-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine is C(#Cc1cccc(CN2CCCC2)c1)CCN1CCCCC1.
What is the InChIKey of 1-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine?
The InChIKey is CQEZMXAJOCXNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2/c1-3-12-21(13-4-1)14-5-2-9-19-10-8-11-20(17-19)18-22-15-6-7-16-22/h8,10-11,17H,1,3-7,12-16,18H2.
What are the key properties of 1-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine?
1-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine has a molecular weight of 296.46 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine is sourced from PubChem (CID 10236461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).