1-[[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine

C21H30N2 — CID 10286408

IUPAC1-[[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine
SMILESC(#Cc1cccc(CN2CCCCC2)c1)CCN1CCCCC1
InChIInChI=1S/C21H30N2/c1-4-13-22(14-5-1)15-8-3-10-20-11-9-12-21(18-20)19-23-16-6-2-7-17-23/h9,11-12,18H,1-2,4-8,13-17,19H2
InChIKeyUIDQQTHLSRGAPO-UHFFFAOYSA-N
MW310.49 g/mol
LogP3.90
Rot. Bonds4

About 1-[[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine

1-[[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine (PubChem CID 10286408) has the molecular formula C21H30N2 and a molecular weight of 310.49 g/mol. Its IUPAC name is 1-[[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine.

Molecular Properties

Compound Name1-[[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine
PubChem CID10286408
Molecular FormulaC21H30N2
Molecular Weight310.49 g/mol
Exact Mass310.24
IUPAC Name1-[[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine
SMILESC(#Cc1cccc(CN2CCCCC2)c1)CCN1CCCCC1
InChIInChI=1S/C21H30N2/c1-4-13-22(14-5-1)15-8-3-10-20-11-9-12-21(18-20)19-23-16-6-2-7-17-23/h9,11-12,18H,1-2,4-8,13-17,19H2
InChIKeyUIDQQTHLSRGAPO-UHFFFAOYSA-N
XLogP3.90
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 53.90
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-[[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine?
The IUPAC name of 1-[[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine (CID 10286408) is 1-[[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine.
What is the SMILES notation for 1-[[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine?
The canonical SMILES for 1-[[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine is C(#Cc1cccc(CN2CCCCC2)c1)CCN1CCCCC1.
What is the InChIKey of 1-[[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine?
The InChIKey is UIDQQTHLSRGAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2/c1-4-13-22(14-5-1)15-8-3-10-20-11-9-12-21(18-20)19-23-16-6-2-7-17-23/h9,11-12,18H,1-2,4-8,13-17,19H2.
What are the key properties of 1-[[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine?
1-[[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine has a molecular weight of 310.49 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine is sourced from PubChem (CID 10286408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).