4-benzyl-2-iodo-9,12-dioxa-4-azadispiro[4.2.48.25]tetradecane

C18H24INO2 — CID 67075634

IUPAC4-benzyl-2-iodo-9,12-dioxa-4-azadispiro[4.2.48.25]tetradecane
SMILESIC1CN(Cc2ccccc2)C2(CCC3(CC2)OCCO3)C1
InChIInChI=1S/C18H24INO2/c19-16-12-17(6-8-18(9-7-17)21-10-11-22-18)20(14-16)13-15-4-2-1-3-5-15/h1-5,16H,6-14H2
InChIKeyOQRFPUIWLRKDBA-UHFFFAOYSA-N
MW413.30 g/mol
LogP3.75
Rot. Bonds2

About 4-benzyl-2-iodo-9,12-dioxa-4-azadispiro[4.2.48.25]tetradecane

4-benzyl-2-iodo-9,12-dioxa-4-azadispiro[4.2.48.25]tetradecane (PubChem CID 67075634) has the molecular formula C18H24INO2 and a molecular weight of 413.30 g/mol. Its IUPAC name is 4-benzyl-2-iodo-9,12-dioxa-4-azadispiro[4.2.48.25]tetradecane.

Molecular Properties

Compound Name4-benzyl-2-iodo-9,12-dioxa-4-azadispiro[4.2.48.25]tetradecane
PubChem CID67075634
Molecular FormulaC18H24INO2
Molecular Weight413.30 g/mol
Exact Mass413.09
IUPAC Name4-benzyl-2-iodo-9,12-dioxa-4-azadispiro[4.2.48.25]tetradecane
SMILESIC1CN(Cc2ccccc2)C2(CCC3(CC2)OCCO3)C1
InChIInChI=1S/C18H24INO2/c19-16-12-17(6-8-18(9-7-17)21-10-11-22-18)20(14-16)13-15-4-2-1-3-5-15/h1-5,16H,6-14H2
InChIKeyOQRFPUIWLRKDBA-UHFFFAOYSA-N
XLogP3.75
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-iodo-9,12-dioxa-4-azadispiro[4.2.48.25]tetradecane?
The IUPAC name of 4-benzyl-2-iodo-9,12-dioxa-4-azadispiro[4.2.48.25]tetradecane (CID 67075634) is 4-benzyl-2-iodo-9,12-dioxa-4-azadispiro[4.2.48.25]tetradecane.
What is the SMILES notation for 4-benzyl-2-iodo-9,12-dioxa-4-azadispiro[4.2.48.25]tetradecane?
The canonical SMILES for 4-benzyl-2-iodo-9,12-dioxa-4-azadispiro[4.2.48.25]tetradecane is IC1CN(Cc2ccccc2)C2(CCC3(CC2)OCCO3)C1.
What is the InChIKey of 4-benzyl-2-iodo-9,12-dioxa-4-azadispiro[4.2.48.25]tetradecane?
The InChIKey is OQRFPUIWLRKDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24INO2/c19-16-12-17(6-8-18(9-7-17)21-10-11-22-18)20(14-16)13-15-4-2-1-3-5-15/h1-5,16H,6-14H2.
What are the key properties of 4-benzyl-2-iodo-9,12-dioxa-4-azadispiro[4.2.48.25]tetradecane?
4-benzyl-2-iodo-9,12-dioxa-4-azadispiro[4.2.48.25]tetradecane has a molecular weight of 413.30 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-iodo-9,12-dioxa-4-azadispiro[4.2.48.25]tetradecane is sourced from PubChem (CID 67075634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).