1-[4-[4-(3-piperidin-1-ylpropoxy)phenoxy]piperidin-1-yl]ethanone

C21H32N2O3 — CID 86299783

IUPAC1-[4-[4-(3-piperidin-1-ylpropoxy)phenoxy]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Oc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIInChI=1S/C21H32N2O3/c1-18(24)23-15-10-21(11-16-23)26-20-8-6-19(7-9-20)25-17-5-14-22-12-3-2-4-13-22/h6-9,21H,2-5,10-17H2,1H3
InChIKeyIAEGFEHEQDMKRL-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.33
Rot. Bonds7

About 1-[4-[4-(3-piperidin-1-ylpropoxy)phenoxy]piperidin-1-yl]ethanone

1-[4-[4-(3-piperidin-1-ylpropoxy)phenoxy]piperidin-1-yl]ethanone (PubChem CID 86299783) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 1-[4-[4-(3-piperidin-1-ylpropoxy)phenoxy]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(3-piperidin-1-ylpropoxy)phenoxy]piperidin-1-yl]ethanone
PubChem CID86299783
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name1-[4-[4-(3-piperidin-1-ylpropoxy)phenoxy]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Oc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIInChI=1S/C21H32N2O3/c1-18(24)23-15-10-21(11-16-23)26-20-8-6-19(7-9-20)25-17-5-14-22-12-3-2-4-13-22/h6-9,21H,2-5,10-17H2,1H3
InChIKeyIAEGFEHEQDMKRL-UHFFFAOYSA-N
XLogP3.33
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-piperidin-1-ylpropoxy)phenoxy]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(3-piperidin-1-ylpropoxy)phenoxy]piperidin-1-yl]ethanone (CID 86299783) is 1-[4-[4-(3-piperidin-1-ylpropoxy)phenoxy]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(3-piperidin-1-ylpropoxy)phenoxy]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(3-piperidin-1-ylpropoxy)phenoxy]piperidin-1-yl]ethanone is CC(=O)N1CCC(Oc2ccc(OCCCN3CCCCC3)cc2)CC1.
What is the InChIKey of 1-[4-[4-(3-piperidin-1-ylpropoxy)phenoxy]piperidin-1-yl]ethanone?
The InChIKey is IAEGFEHEQDMKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-18(24)23-15-10-21(11-16-23)26-20-8-6-19(7-9-20)25-17-5-14-22-12-3-2-4-13-22/h6-9,21H,2-5,10-17H2,1H3.
What are the key properties of 1-[4-[4-(3-piperidin-1-ylpropoxy)phenoxy]piperidin-1-yl]ethanone?
1-[4-[4-(3-piperidin-1-ylpropoxy)phenoxy]piperidin-1-yl]ethanone has a molecular weight of 360.50 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-piperidin-1-ylpropoxy)phenoxy]piperidin-1-yl]ethanone is sourced from PubChem (CID 86299783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).