1'-[4-(1,2-benzoxazol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]

C23H26N2O2 — CID 22012167

IUPAC1'-[4-(1,2-benzoxazol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESc1ccc2c(c1)COC21CCN(CCCCc2noc3ccccc23)CC1
InChIInChI=1S/C23H26N2O2/c1-3-9-20-18(7-1)17-26-23(20)12-15-25(16-13-23)14-6-5-10-21-19-8-2-4-11-22(19)27-24-21/h1-4,7-9,11H,5-6,10,12-17H2
InChIKeyQRBZOGJIQVRLKJ-UHFFFAOYSA-N
MW362.47 g/mol
LogP4.67
Rot. Bonds5

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

1'-[4-(1,2-benzoxazol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 22012167) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 1'-[4-(1,2-benzoxazol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-[4-(1,2-benzoxazol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID22012167
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name1'-[4-(1,2-benzoxazol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESc1ccc2c(c1)COC21CCN(CCCCc2noc3ccccc23)CC1
InChIInChI=1S/C23H26N2O2/c1-3-9-20-18(7-1)17-26-23(20)12-15-25(16-13-23)14-6-5-10-21-19-8-2-4-11-22(19)27-24-21/h1-4,7-9,11H,5-6,10,12-17H2
InChIKeyQRBZOGJIQVRLKJ-UHFFFAOYSA-N
XLogP4.67
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.67
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-(1,2-benzoxazol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-[4-(1,2-benzoxazol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 22012167) is 1'-[4-(1,2-benzoxazol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-[4-(1,2-benzoxazol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-[4-(1,2-benzoxazol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine] is c1ccc2c(c1)COC21CCN(CCCCc2noc3ccccc23)CC1.
What is the InChIKey of 1'-[4-(1,2-benzoxazol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is QRBZOGJIQVRLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-3-9-20-18(7-1)17-26-23(20)12-15-25(16-13-23)14-6-5-10-21-19-8-2-4-11-22(19)27-24-21/h1-4,7-9,11H,5-6,10,12-17H2.
What are the key properties of 1'-[4-(1,2-benzoxazol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-[4-(1,2-benzoxazol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 362.47 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[4-(1,2-benzoxazol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 22012167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).