2-butyl-9-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C24H36N2O4 — CID 20522090

IUPAC2-butyl-9-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCCCCC1OC2(CCN(CCC3COc4ccccc4O3)CC2)CN(CC)C1=O
InChIInChI=1S/C24H36N2O4/c1-3-5-8-22-23(27)26(4-2)18-24(30-22)12-15-25(16-13-24)14-11-19-17-28-20-9-6-7-10-21(20)29-19/h6-7,9-10,19,22H,3-5,8,11-18H2,1-2H3
InChIKeyPSVHOMAQXGHMDQ-UHFFFAOYSA-N
MW416.56 g/mol
LogP3.49
Rot. Bonds7

About 2-butyl-9-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

2-butyl-9-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 20522090) has the molecular formula C24H36N2O4 and a molecular weight of 416.56 g/mol. Its IUPAC name is 2-butyl-9-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-butyl-9-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID20522090
Molecular FormulaC24H36N2O4
Molecular Weight416.56 g/mol
Exact Mass416.27
IUPAC Name2-butyl-9-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCCCCC1OC2(CCN(CCC3COc4ccccc4O3)CC2)CN(CC)C1=O
InChIInChI=1S/C24H36N2O4/c1-3-5-8-22-23(27)26(4-2)18-24(30-22)12-15-25(16-13-24)14-11-19-17-28-20-9-6-7-10-21(20)29-19/h6-7,9-10,19,22H,3-5,8,11-18H2,1-2H3
InChIKeyPSVHOMAQXGHMDQ-UHFFFAOYSA-N
XLogP3.49
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-9-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-butyl-9-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 20522090) is 2-butyl-9-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-butyl-9-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-butyl-9-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is CCCCC1OC2(CCN(CCC3COc4ccccc4O3)CC2)CN(CC)C1=O.
What is the InChIKey of 2-butyl-9-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is PSVHOMAQXGHMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O4/c1-3-5-8-22-23(27)26(4-2)18-24(30-22)12-15-25(16-13-24)14-11-19-17-28-20-9-6-7-10-21(20)29-19/h6-7,9-10,19,22H,3-5,8,11-18H2,1-2H3.
What are the key properties of 2-butyl-9-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
2-butyl-9-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 416.56 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-9-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 20522090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).