N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropyl]octanamide

C23H36N2O4 — CID 121473294

IUPACN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropyl]octanamide
SMILESCCCCCCCC(=O)N[C@@](O)(CCN1CCCC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-23(27,12-15-25-13-7-8-14-25)19-10-11-20-21(18-19)29-17-16-28-20/h10-11,18,27H,2-9,12-17H2,1H3,(H,24,26)/t23-/m1/s1
InChIKeyYJZFUGJRABGCCB-HSZRJFAPSA-N
MW404.55 g/mol
LogP3.57
Rot. Bonds11

About N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropyl]octanamide

N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropyl]octanamide (PubChem CID 121473294) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropyl]octanamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropyl]octanamide
PubChem CID121473294
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC NameN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropyl]octanamide
SMILESCCCCCCCC(=O)N[C@@](O)(CCN1CCCC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-23(27,12-15-25-13-7-8-14-25)19-10-11-20-21(18-19)29-17-16-28-20/h10-11,18,27H,2-9,12-17H2,1H3,(H,24,26)/t23-/m1/s1
InChIKeyYJZFUGJRABGCCB-HSZRJFAPSA-N
XLogP3.57
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-5-pyrrolidin-1-ylpentan-3-yl]octanamide
CID 142458543
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrolidin-1-ylbutan-2-ol
CID 144811723
N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide
CID 70230572
N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]nonanamide
CID 59280122
[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(heptanoylamino)-3-pyrrolidin-1-ylpropyl] 3-morpholin-4-ylpropanoate
CID 170204308
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]octanamide;ethane;methane;1-methylpyrrolidine
CID 143934980
[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] hydrogen sulfate
CID 153357423
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1-hydroxy-2,2-dimethylpropoxy)methoxy]-3-pyrrolidin-1-ylpropan-2-yl]octanamide
CID 166768187
N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)decanamide
CID 100923504
(E)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-pyrrolidin-1-ylhex-2-enamide;hydrochloride
CID 162323533
(1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylbut-3-en-1-ol;N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]hexadecanamide
CID 91468091
[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] 2-aminobenzoate
CID 153357467

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropyl]octanamide?
The IUPAC name of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropyl]octanamide (CID 121473294) is N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropyl]octanamide.
What is the SMILES notation for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropyl]octanamide?
The canonical SMILES for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropyl]octanamide is CCCCCCCC(=O)N[C@@](O)(CCN1CCCC1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropyl]octanamide?
The InChIKey is YJZFUGJRABGCCB-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-23(27,12-15-25-13-7-8-14-25)19-10-11-20-21(18-19)29-17-16-28-20/h10-11,18,27H,2-9,12-17H2,1H3,(H,24,26)/t23-/m1/s1.
What are the key properties of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropyl]octanamide?
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropyl]octanamide has a molecular weight of 404.55 g/mol, XLogP of 3.57, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropyl]octanamide is sourced from PubChem (CID 121473294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).