8-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-8-azaspiro[4.5]decane-7,9-dione

C20H28N2O4 — CID 68619696

IUPAC8-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1CCNCC1COC2=C(C=CCC2)O1
InChIInChI=1S/C20H28N2O4/c23-18-11-20(7-3-4-8-20)12-19(24)22(18)10-9-21-13-15-14-25-16-5-1-2-6-17(16)26-15/h2,6,15,21H,1,3-5,7-14H2
InChIKeyUYBBNJWTKCLIQU-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.26
Rot. Bonds5

About 8-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-8-azaspiro[4.5]decane-7,9-dione

8-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-8-azaspiro[4.5]decane-7,9-dione (PubChem CID 68619696) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 8-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-8-azaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name8-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-8-azaspiro[4.5]decane-7,9-dione
PubChem CID68619696
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name8-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1CCNCC1COC2=C(C=CCC2)O1
InChIInChI=1S/C20H28N2O4/c23-18-11-20(7-3-4-8-20)12-19(24)22(18)10-9-21-13-15-14-25-16-5-1-2-6-17(16)26-15/h2,6,15,21H,1,3-5,7-14H2
InChIKeyUYBBNJWTKCLIQU-UHFFFAOYSA-N
XLogP2.26
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-8-azaspiro[4.5]decane-7,9-dione?
The IUPAC name of 8-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-8-azaspiro[4.5]decane-7,9-dione (CID 68619696) is 8-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-8-azaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for 8-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-8-azaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 8-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-8-azaspiro[4.5]decane-7,9-dione is O=C1CC2(CCCC2)CC(=O)N1CCNCC1COC2=C(C=CCC2)O1.
What is the InChIKey of 8-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-8-azaspiro[4.5]decane-7,9-dione?
The InChIKey is UYBBNJWTKCLIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c23-18-11-20(7-3-4-8-20)12-19(24)22(18)10-9-21-13-15-14-25-16-5-1-2-6-17(16)26-15/h2,6,15,21H,1,3-5,7-14H2.
What are the key properties of 8-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-8-azaspiro[4.5]decane-7,9-dione?
8-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-8-azaspiro[4.5]decane-7,9-dione has a molecular weight of 360.45 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-8-azaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 68619696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).