9-(3-benzylphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane

C21H26N2O — CID 118960442

IUPAC9-(3-benzylphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESc1ccc(Cc2cccc(N3CCC4(CC3)CNCCO4)c2)cc1
InChIInChI=1S/C21H26N2O/c1-2-5-18(6-3-1)15-19-7-4-8-20(16-19)23-12-9-21(10-13-23)17-22-11-14-24-21/h1-8,16,22H,9-15,17H2
InChIKeyTUYALEVTEVXHQO-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.24
Rot. Bonds3

About 9-(3-benzylphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane

9-(3-benzylphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane (PubChem CID 118960442) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 9-(3-benzylphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-(3-benzylphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane
PubChem CID118960442
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name9-(3-benzylphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESc1ccc(Cc2cccc(N3CCC4(CC3)CNCCO4)c2)cc1
InChIInChI=1S/C21H26N2O/c1-2-5-18(6-3-1)15-19-7-4-8-20(16-19)23-12-9-21(10-13-23)17-22-11-14-24-21/h1-8,16,22H,9-15,17H2
InChIKeyTUYALEVTEVXHQO-UHFFFAOYSA-N
XLogP3.24
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(3-benzylphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The IUPAC name of 9-(3-benzylphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane (CID 118960442) is 9-(3-benzylphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 9-(3-benzylphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The canonical SMILES for 9-(3-benzylphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane is c1ccc(Cc2cccc(N3CCC4(CC3)CNCCO4)c2)cc1.
What is the InChIKey of 9-(3-benzylphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The InChIKey is TUYALEVTEVXHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-2-5-18(6-3-1)15-19-7-4-8-20(16-19)23-12-9-21(10-13-23)17-22-11-14-24-21/h1-8,16,22H,9-15,17H2.
What are the key properties of 9-(3-benzylphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
9-(3-benzylphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane has a molecular weight of 322.45 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-benzylphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 118960442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).