4-[4-[4-(piperidin-1-ylmethyl)phenyl]but-3-ynyl]morpholine

C20H28N2O — CID 10236617

IUPAC4-[4-[4-(piperidin-1-ylmethyl)phenyl]but-3-ynyl]morpholine
SMILESC(#Cc1ccc(CN2CCCCC2)cc1)CCN1CCOCC1
InChIInChI=1S/C20H28N2O/c1-3-12-22(13-4-1)18-20-9-7-19(8-10-20)6-2-5-11-21-14-16-23-17-15-21/h7-10H,1,3-5,11-18H2
InChIKeyGGZWJEVCPDMWBY-UHFFFAOYSA-N
MW312.46 g/mol
LogP2.75
Rot. Bonds4

About 4-[4-[4-(piperidin-1-ylmethyl)phenyl]but-3-ynyl]morpholine

4-[4-[4-(piperidin-1-ylmethyl)phenyl]but-3-ynyl]morpholine (PubChem CID 10236617) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is 4-[4-[4-(piperidin-1-ylmethyl)phenyl]but-3-ynyl]morpholine.

Molecular Properties

Compound Name4-[4-[4-(piperidin-1-ylmethyl)phenyl]but-3-ynyl]morpholine
PubChem CID10236617
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name4-[4-[4-(piperidin-1-ylmethyl)phenyl]but-3-ynyl]morpholine
SMILESC(#Cc1ccc(CN2CCCCC2)cc1)CCN1CCOCC1
InChIInChI=1S/C20H28N2O/c1-3-12-22(13-4-1)18-20-9-7-19(8-10-20)6-2-5-11-21-14-16-23-17-15-21/h7-10H,1,3-5,11-18H2
InChIKeyGGZWJEVCPDMWBY-UHFFFAOYSA-N
XLogP2.75
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[4-[4-(piperidin-1-ylmethyl)phenyl]but-3-ynyl]morpholine?
The IUPAC name of 4-[4-[4-(piperidin-1-ylmethyl)phenyl]but-3-ynyl]morpholine (CID 10236617) is 4-[4-[4-(piperidin-1-ylmethyl)phenyl]but-3-ynyl]morpholine.
What is the SMILES notation for 4-[4-[4-(piperidin-1-ylmethyl)phenyl]but-3-ynyl]morpholine?
The canonical SMILES for 4-[4-[4-(piperidin-1-ylmethyl)phenyl]but-3-ynyl]morpholine is C(#Cc1ccc(CN2CCCCC2)cc1)CCN1CCOCC1.
What is the InChIKey of 4-[4-[4-(piperidin-1-ylmethyl)phenyl]but-3-ynyl]morpholine?
The InChIKey is GGZWJEVCPDMWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O/c1-3-12-22(13-4-1)18-20-9-7-19(8-10-20)6-2-5-11-21-14-16-23-17-15-21/h7-10H,1,3-5,11-18H2.
What are the key properties of 4-[4-[4-(piperidin-1-ylmethyl)phenyl]but-3-ynyl]morpholine?
4-[4-[4-(piperidin-1-ylmethyl)phenyl]but-3-ynyl]morpholine has a molecular weight of 312.46 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(piperidin-1-ylmethyl)phenyl]but-3-ynyl]morpholine is sourced from PubChem (CID 10236617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).