3-phenyl-1-[2-(8-piperidin-1-yloctoxy)phenyl]propan-1-one

C28H39NO2 — CID 10002299

IUPAC3-phenyl-1-[2-(8-piperidin-1-yloctoxy)phenyl]propan-1-one
SMILESO=C(CCc1ccccc1)c1ccccc1OCCCCCCCCN1CCCCC1
InChIInChI=1S/C28H39NO2/c30-27(20-19-25-15-7-5-8-16-25)26-17-9-10-18-28(26)31-24-14-4-2-1-3-11-21-29-22-12-6-13-23-29/h5,7-10,15-18H,1-4,6,11-14,19-24H2
InChIKeyZDWCABHCFJEQGX-UHFFFAOYSA-N
MW421.63 g/mol
LogP6.71
Rot. Bonds14

About 3-phenyl-1-[2-(8-piperidin-1-yloctoxy)phenyl]propan-1-one

3-phenyl-1-[2-(8-piperidin-1-yloctoxy)phenyl]propan-1-one (PubChem CID 10002299) has the molecular formula C28H39NO2 and a molecular weight of 421.63 g/mol. Its IUPAC name is 3-phenyl-1-[2-(8-piperidin-1-yloctoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name3-phenyl-1-[2-(8-piperidin-1-yloctoxy)phenyl]propan-1-one
PubChem CID10002299
Molecular FormulaC28H39NO2
Molecular Weight421.63 g/mol
Exact Mass421.30
IUPAC Name3-phenyl-1-[2-(8-piperidin-1-yloctoxy)phenyl]propan-1-one
SMILESO=C(CCc1ccccc1)c1ccccc1OCCCCCCCCN1CCCCC1
InChIInChI=1S/C28H39NO2/c30-27(20-19-25-15-7-5-8-16-25)26-17-9-10-18-28(26)31-24-14-4-2-1-3-11-21-29-22-12-6-13-23-29/h5,7-10,15-18H,1-4,6,11-14,19-24H2
InChIKeyZDWCABHCFJEQGX-UHFFFAOYSA-N
XLogP6.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.63
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-phenyl-1-[2-(8-piperidin-1-yloctoxy)phenyl]propan-1-one?
The IUPAC name of 3-phenyl-1-[2-(8-piperidin-1-yloctoxy)phenyl]propan-1-one (CID 10002299) is 3-phenyl-1-[2-(8-piperidin-1-yloctoxy)phenyl]propan-1-one.
What is the SMILES notation for 3-phenyl-1-[2-(8-piperidin-1-yloctoxy)phenyl]propan-1-one?
The canonical SMILES for 3-phenyl-1-[2-(8-piperidin-1-yloctoxy)phenyl]propan-1-one is O=C(CCc1ccccc1)c1ccccc1OCCCCCCCCN1CCCCC1.
What is the InChIKey of 3-phenyl-1-[2-(8-piperidin-1-yloctoxy)phenyl]propan-1-one?
The InChIKey is ZDWCABHCFJEQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO2/c30-27(20-19-25-15-7-5-8-16-25)26-17-9-10-18-28(26)31-24-14-4-2-1-3-11-21-29-22-12-6-13-23-29/h5,7-10,15-18H,1-4,6,11-14,19-24H2.
What are the key properties of 3-phenyl-1-[2-(8-piperidin-1-yloctoxy)phenyl]propan-1-one?
3-phenyl-1-[2-(8-piperidin-1-yloctoxy)phenyl]propan-1-one has a molecular weight of 421.63 g/mol, XLogP of 6.71, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[2-(8-piperidin-1-yloctoxy)phenyl]propan-1-one is sourced from PubChem (CID 10002299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).