3-butyl-8-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C21H30N2O5 — CID 13016640

IUPAC3-butyl-8-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCCCN1CC2(CCN(CC(O)C3COc4ccccc4O3)CC2)OC1=O
InChIInChI=1S/C21H30N2O5/c1-2-3-10-23-15-21(28-20(23)25)8-11-22(12-9-21)13-16(24)19-14-26-17-6-4-5-7-18(17)27-19/h4-7,16,19,24H,2-3,8-15H2,1H3
InChIKeyIWAQDHIFFZYRIZ-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.27
Rot. Bonds6

About 3-butyl-8-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-butyl-8-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 13016640) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is 3-butyl-8-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-butyl-8-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID13016640
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name3-butyl-8-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCCCN1CC2(CCN(CC(O)C3COc4ccccc4O3)CC2)OC1=O
InChIInChI=1S/C21H30N2O5/c1-2-3-10-23-15-21(28-20(23)25)8-11-22(12-9-21)13-16(24)19-14-26-17-6-4-5-7-18(17)27-19/h4-7,16,19,24H,2-3,8-15H2,1H3
InChIKeyIWAQDHIFFZYRIZ-UHFFFAOYSA-N
XLogP2.27
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-butyl-8-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 13016640) is 3-butyl-8-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-butyl-8-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-butyl-8-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CCCCN1CC2(CCN(CC(O)C3COc4ccccc4O3)CC2)OC1=O.
What is the InChIKey of 3-butyl-8-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is IWAQDHIFFZYRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-2-3-10-23-15-21(28-20(23)25)8-11-22(12-9-21)13-16(24)19-14-26-17-6-4-5-7-18(17)27-19/h4-7,16,19,24H,2-3,8-15H2,1H3.
What are the key properties of 3-butyl-8-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-butyl-8-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 390.48 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 13016640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).