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

C22H28N2O4 — CID 67864705

IUPAC8-[4-(1,4-benzodioxin-3-ylmethylamino)butyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1CCCCNCC1=COc2ccccc2O1
InChIInChI=1S/C22H28N2O4/c25-20-13-22(9-3-4-10-22)14-21(26)24(20)12-6-5-11-23-15-17-16-27-18-7-1-2-8-19(18)28-17/h1-2,7-8,16,23H,3-6,9-15H2
InChIKeyHINIZXVZKOQVHJ-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.38
Rot. Bonds7

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

8-[4-(1,4-benzodioxin-3-ylmethylamino)butyl]-8-azaspiro[4.5]decane-7,9-dione (PubChem CID 67864705) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 8-[4-(1,4-benzodioxin-3-ylmethylamino)butyl]-8-azaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name8-[4-(1,4-benzodioxin-3-ylmethylamino)butyl]-8-azaspiro[4.5]decane-7,9-dione
PubChem CID67864705
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name8-[4-(1,4-benzodioxin-3-ylmethylamino)butyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1CCCCNCC1=COc2ccccc2O1
InChIInChI=1S/C22H28N2O4/c25-20-13-22(9-3-4-10-22)14-21(26)24(20)12-6-5-11-23-15-17-16-27-18-7-1-2-8-19(18)28-17/h1-2,7-8,16,23H,3-6,9-15H2
InChIKeyHINIZXVZKOQVHJ-UHFFFAOYSA-N
XLogP3.38
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.38
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-[4-(1,4-benzodioxin-3-ylmethylamino)butyl]-8-azaspiro[4.5]decane-7,9-dione?
The IUPAC name of 8-[4-(1,4-benzodioxin-3-ylmethylamino)butyl]-8-azaspiro[4.5]decane-7,9-dione (CID 67864705) is 8-[4-(1,4-benzodioxin-3-ylmethylamino)butyl]-8-azaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for 8-[4-(1,4-benzodioxin-3-ylmethylamino)butyl]-8-azaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 8-[4-(1,4-benzodioxin-3-ylmethylamino)butyl]-8-azaspiro[4.5]decane-7,9-dione is O=C1CC2(CCCC2)CC(=O)N1CCCCNCC1=COc2ccccc2O1.
What is the InChIKey of 8-[4-(1,4-benzodioxin-3-ylmethylamino)butyl]-8-azaspiro[4.5]decane-7,9-dione?
The InChIKey is HINIZXVZKOQVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c25-20-13-22(9-3-4-10-22)14-21(26)24(20)12-6-5-11-23-15-17-16-27-18-7-1-2-8-19(18)28-17/h1-2,7-8,16,23H,3-6,9-15H2.
What are the key properties of 8-[4-(1,4-benzodioxin-3-ylmethylamino)butyl]-8-azaspiro[4.5]decane-7,9-dione?
8-[4-(1,4-benzodioxin-3-ylmethylamino)butyl]-8-azaspiro[4.5]decane-7,9-dione has a molecular weight of 384.48 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(1,4-benzodioxin-3-ylmethylamino)butyl]-8-azaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 67864705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).