1'-benzyl-5-heptoxyspiro[2H-1-benzofuran-3,4'-piperidine]

C26H35NO2 — CID 66655746

IUPAC1'-benzyl-5-heptoxyspiro[2H-1-benzofuran-3,4'-piperidine]
SMILESCCCCCCCOc1ccc2c(c1)C1(CCN(Cc3ccccc3)CC1)CO2
InChIInChI=1S/C26H35NO2/c1-2-3-4-5-9-18-28-23-12-13-25-24(19-23)26(21-29-25)14-16-27(17-15-26)20-22-10-7-6-8-11-22/h6-8,10-13,19H,2-5,9,14-18,20-21H2,1H3
InChIKeyPPGNIKAPLGNPNG-UHFFFAOYSA-N
MW393.57 g/mol
LogP5.96
Rot. Bonds9

About 1'-benzyl-5-heptoxyspiro[2H-1-benzofuran-3,4'-piperidine]

1'-benzyl-5-heptoxyspiro[2H-1-benzofuran-3,4'-piperidine] (PubChem CID 66655746) has the molecular formula C26H35NO2 and a molecular weight of 393.57 g/mol. Its IUPAC name is 1'-benzyl-5-heptoxyspiro[2H-1-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-benzyl-5-heptoxyspiro[2H-1-benzofuran-3,4'-piperidine]
PubChem CID66655746
Molecular FormulaC26H35NO2
Molecular Weight393.57 g/mol
Exact Mass393.27
IUPAC Name1'-benzyl-5-heptoxyspiro[2H-1-benzofuran-3,4'-piperidine]
SMILESCCCCCCCOc1ccc2c(c1)C1(CCN(Cc3ccccc3)CC1)CO2
InChIInChI=1S/C26H35NO2/c1-2-3-4-5-9-18-28-23-12-13-25-24(19-23)26(21-29-25)14-16-27(17-15-26)20-22-10-7-6-8-11-22/h6-8,10-13,19H,2-5,9,14-18,20-21H2,1H3
InChIKeyPPGNIKAPLGNPNG-UHFFFAOYSA-N
XLogP5.96
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 55.96
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 1'-benzyl-5-heptoxyspiro[2H-1-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-benzyl-5-heptoxyspiro[2H-1-benzofuran-3,4'-piperidine] (CID 66655746) is 1'-benzyl-5-heptoxyspiro[2H-1-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-benzyl-5-heptoxyspiro[2H-1-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-benzyl-5-heptoxyspiro[2H-1-benzofuran-3,4'-piperidine] is CCCCCCCOc1ccc2c(c1)C1(CCN(Cc3ccccc3)CC1)CO2.
What is the InChIKey of 1'-benzyl-5-heptoxyspiro[2H-1-benzofuran-3,4'-piperidine]?
The InChIKey is PPGNIKAPLGNPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO2/c1-2-3-4-5-9-18-28-23-12-13-25-24(19-23)26(21-29-25)14-16-27(17-15-26)20-22-10-7-6-8-11-22/h6-8,10-13,19H,2-5,9,14-18,20-21H2,1H3.
What are the key properties of 1'-benzyl-5-heptoxyspiro[2H-1-benzofuran-3,4'-piperidine]?
1'-benzyl-5-heptoxyspiro[2H-1-benzofuran-3,4'-piperidine] has a molecular weight of 393.57 g/mol, XLogP of 5.96, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-5-heptoxyspiro[2H-1-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 66655746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).