1'-benzyl-6-octoxyspiro[2H-1-benzofuran-3,4'-piperidine]

C27H37NO2 — CID 66656173

IUPAC1'-benzyl-6-octoxyspiro[2H-1-benzofuran-3,4'-piperidine]
SMILESCCCCCCCCOc1ccc2c(c1)OCC21CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H37NO2/c1-2-3-4-5-6-10-19-29-24-13-14-25-26(20-24)30-22-27(25)15-17-28(18-16-27)21-23-11-8-7-9-12-23/h7-9,11-14,20H,2-6,10,15-19,21-22H2,1H3
InChIKeyTWWFBTUMJSRGGI-UHFFFAOYSA-N
MW407.60 g/mol
LogP6.35
Rot. Bonds10

About 1'-benzyl-6-octoxyspiro[2H-1-benzofuran-3,4'-piperidine]

1'-benzyl-6-octoxyspiro[2H-1-benzofuran-3,4'-piperidine] (PubChem CID 66656173) has the molecular formula C27H37NO2 and a molecular weight of 407.60 g/mol. Its IUPAC name is 1'-benzyl-6-octoxyspiro[2H-1-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-benzyl-6-octoxyspiro[2H-1-benzofuran-3,4'-piperidine]
PubChem CID66656173
Molecular FormulaC27H37NO2
Molecular Weight407.60 g/mol
Exact Mass407.28
IUPAC Name1'-benzyl-6-octoxyspiro[2H-1-benzofuran-3,4'-piperidine]
SMILESCCCCCCCCOc1ccc2c(c1)OCC21CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H37NO2/c1-2-3-4-5-6-10-19-29-24-13-14-25-26(20-24)30-22-27(25)15-17-28(18-16-27)21-23-11-8-7-9-12-23/h7-9,11-14,20H,2-6,10,15-19,21-22H2,1H3
InChIKeyTWWFBTUMJSRGGI-UHFFFAOYSA-N
XLogP6.35
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 56.35
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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Related Compounds

1'-benzyl-5-heptoxyspiro[2H-1-benzofuran-3,4'-piperidine]
CID 66655746
2-[6-(5-phenylpentoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetic acid
CID 56600573
methyl 1'-benzylspiro[2H-1-benzofuran-3,4'-piperidine]-6-carboxylate
CID 139295722
3-[6-(2-phenoxyethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
CID 66655858
3-[6-(5-oxohexoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
CID 66655483
CID 170727361
CID 170727361
1'-benzyl-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,3'-pyrrolidine]
CID 68557532
3-[6-[3-[2-(trifluoromethyl)phenyl]propoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
CID 66655689
tert-butyl 3-[6-[3-(2-fluorophenyl)propoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
CID 66655047
heptyl 4-amino-1-benzylpiperidine-4-carboxylate
CID 3044646
1'-benzyl-6-(methoxymethoxy)-7-methylspiro[2H-1-benzofuran-3,4'-piperidine]
CID 66655806
4-[6-[(2,6-dichloro-3-ethylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid
CID 56602187

Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-6-octoxyspiro[2H-1-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-benzyl-6-octoxyspiro[2H-1-benzofuran-3,4'-piperidine] (CID 66656173) is 1'-benzyl-6-octoxyspiro[2H-1-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-benzyl-6-octoxyspiro[2H-1-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-benzyl-6-octoxyspiro[2H-1-benzofuran-3,4'-piperidine] is CCCCCCCCOc1ccc2c(c1)OCC21CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1'-benzyl-6-octoxyspiro[2H-1-benzofuran-3,4'-piperidine]?
The InChIKey is TWWFBTUMJSRGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO2/c1-2-3-4-5-6-10-19-29-24-13-14-25-26(20-24)30-22-27(25)15-17-28(18-16-27)21-23-11-8-7-9-12-23/h7-9,11-14,20H,2-6,10,15-19,21-22H2,1H3.
What are the key properties of 1'-benzyl-6-octoxyspiro[2H-1-benzofuran-3,4'-piperidine]?
1'-benzyl-6-octoxyspiro[2H-1-benzofuran-3,4'-piperidine] has a molecular weight of 407.60 g/mol, XLogP of 6.35, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-6-octoxyspiro[2H-1-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 66656173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).