N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]acetamide

C20H28N2O5 — CID 131963803

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]acetamide
SMILESO=C(CN1CC2(CCOCC2)CCC1CO)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H28N2O5/c23-12-16-3-4-20(5-7-25-8-6-20)13-22(16)11-19(24)21-10-15-1-2-17-18(9-15)27-14-26-17/h1-2,9,16,23H,3-8,10-14H2,(H,21,24)
InChIKeyFJUSFIVHNPDCMO-UHFFFAOYSA-N
MW376.45 g/mol
LogP1.28
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]acetamide (PubChem CID 131963803) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]acetamide
PubChem CID131963803
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]acetamide
SMILESO=C(CN1CC2(CCOCC2)CCC1CO)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H28N2O5/c23-12-16-3-4-20(5-7-25-8-6-20)13-22(16)11-19(24)21-10-15-1-2-17-18(9-15)27-14-26-17/h1-2,9,16,23H,3-8,10-14H2,(H,21,24)
InChIKeyFJUSFIVHNPDCMO-UHFFFAOYSA-N
XLogP1.28
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,2-dimethylpropyl)-2-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]acetamide
CID 131963212
N-(1,3-benzodioxol-5-ylmethyl)-2-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)acetamide
CID 55504752
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-pyrrol-1-yloxan-4-yl)acetamide
CID 91640664
(3aS,6aR)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680676
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dioxo-1,3-diazaspiro[4.7]dodecan-3-yl)acetamide
CID 2125664
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-4-cyclohexyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7043089
N-(1,3-benzodioxol-5-ylmethyl)-4-(hydroxymethyl)piperidine-1-carboxamide
CID 51083402
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetamide
CID 8899813
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanopiperidin-1-yl)acetamide
CID 171701277
N-(1,3-benzodioxol-5-ylmethyl)-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 4882264
N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanamide
CID 2810954
N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide
CID 670795

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]acetamide (CID 131963803) is N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]acetamide is O=C(CN1CC2(CCOCC2)CCC1CO)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]acetamide?
The InChIKey is FJUSFIVHNPDCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5/c23-12-16-3-4-20(5-7-25-8-6-20)13-22(16)11-19(24)21-10-15-1-2-17-18(9-15)27-14-26-17/h1-2,9,16,23H,3-8,10-14H2,(H,21,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]acetamide has a molecular weight of 376.45 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]acetamide is sourced from PubChem (CID 131963803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).