1'-(4-cyclohexylbutyl)spiro[1H-2-benzofuran-3,4'-piperidine]

C22H33NO — CID 10245905

IUPAC1'-(4-cyclohexylbutyl)spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESc1ccc2c(c1)COC21CCN(CCCCC2CCCCC2)CC1
InChIInChI=1S/C22H33NO/c1-2-8-19(9-3-1)10-6-7-15-23-16-13-22(14-17-23)21-12-5-4-11-20(21)18-24-22/h4-5,11-12,19H,1-3,6-10,13-18H2
InChIKeyNHECUYJWUCKGPW-UHFFFAOYSA-N
MW327.51 g/mol
LogP5.26
Rot. Bonds5

About 1'-(4-cyclohexylbutyl)spiro[1H-2-benzofuran-3,4'-piperidine]

1'-(4-cyclohexylbutyl)spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 10245905) has the molecular formula C22H33NO and a molecular weight of 327.51 g/mol. Its IUPAC name is 1'-(4-cyclohexylbutyl)spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-(4-cyclohexylbutyl)spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID10245905
Molecular FormulaC22H33NO
Molecular Weight327.51 g/mol
Exact Mass327.26
IUPAC Name1'-(4-cyclohexylbutyl)spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESc1ccc2c(c1)COC21CCN(CCCCC2CCCCC2)CC1
InChIInChI=1S/C22H33NO/c1-2-8-19(9-3-1)10-6-7-15-23-16-13-22(14-17-23)21-12-5-4-11-20(21)18-24-22/h4-5,11-12,19H,1-3,6-10,13-18H2
InChIKeyNHECUYJWUCKGPW-UHFFFAOYSA-N
XLogP5.26
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.51
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-cyclohexylbutyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-(4-cyclohexylbutyl)spiro[1H-2-benzofuran-3,4'-piperidine] (CID 10245905) is 1'-(4-cyclohexylbutyl)spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-(4-cyclohexylbutyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-(4-cyclohexylbutyl)spiro[1H-2-benzofuran-3,4'-piperidine] is c1ccc2c(c1)COC21CCN(CCCCC2CCCCC2)CC1.
What is the InChIKey of 1'-(4-cyclohexylbutyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is NHECUYJWUCKGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO/c1-2-8-19(9-3-1)10-6-7-15-23-16-13-22(14-17-23)21-12-5-4-11-20(21)18-24-22/h4-5,11-12,19H,1-3,6-10,13-18H2.
What are the key properties of 1'-(4-cyclohexylbutyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-(4-cyclohexylbutyl)spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 327.51 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(4-cyclohexylbutyl)spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 10245905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).