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

C23H36N2O3 — CID 70230572

IUPACN-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide
SMILESCCCCCCCC(=O)N[C@H](Cc1ccc2c(c1)OCCO2)CN1CCCC1
InChIInChI=1S/C23H36N2O3/c1-2-3-4-5-6-9-23(26)24-20(18-25-12-7-8-13-25)16-19-10-11-21-22(17-19)28-15-14-27-21/h10-11,17,20H,2-9,12-16,18H2,1H3,(H,24,26)/t20-/m1/s1
InChIKeyCZAMBMFKTKSLHM-HXUWFJFHSA-N
MW388.55 g/mol
LogP3.94
Rot. Bonds11

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

N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide (PubChem CID 70230572) has the molecular formula C23H36N2O3 and a molecular weight of 388.55 g/mol. Its IUPAC name is N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide.

Molecular Properties

Compound NameN-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide
PubChem CID70230572
Molecular FormulaC23H36N2O3
Molecular Weight388.55 g/mol
Exact Mass388.27
IUPAC NameN-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide
SMILESCCCCCCCC(=O)N[C@H](Cc1ccc2c(c1)OCCO2)CN1CCCC1
InChIInChI=1S/C23H36N2O3/c1-2-3-4-5-6-9-23(26)24-20(18-25-12-7-8-13-25)16-19-10-11-21-22(17-19)28-15-14-27-21/h10-11,17,20H,2-9,12-16,18H2,1H3,(H,24,26)/t20-/m1/s1
InChIKeyCZAMBMFKTKSLHM-HXUWFJFHSA-N
XLogP3.94
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]propanamide
CID 70279089
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-7-oxo-7-phenylheptanamide
CID 91094728
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(methoxymethyl)pyrrolidin-1-yl]propan-2-yl]octanamide
CID 91306197
N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]nonanamide
CID 59280122
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-5-(3,4-dimethoxyphenyl)-5-oxopentanamide
CID 148852268
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 70919237
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]butan-2-yl]octanamide
CID 143969332
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[ethyl(3-hydroxypropyl)amino]propan-2-yl]octanamide
CID 70230184
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]cyclopentanecarboxamide
CID 70276500
[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] hydrogen sulfate
CID 153357423
2-(4-chlorophenoxy)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]acetamide
CID 137419296
[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(heptanoylamino)-3-pyrrolidin-1-ylpropyl] 3-morpholin-4-ylpropanoate
CID 170204308

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide?
The IUPAC name of N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide (CID 70230572) is N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide.
What is the SMILES notation for N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide?
The canonical SMILES for N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide is CCCCCCCC(=O)N[C@H](Cc1ccc2c(c1)OCCO2)CN1CCCC1.
What is the InChIKey of N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide?
The InChIKey is CZAMBMFKTKSLHM-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H36N2O3/c1-2-3-4-5-6-9-23(26)24-20(18-25-12-7-8-13-25)16-19-10-11-21-22(17-19)28-15-14-27-21/h10-11,17,20H,2-9,12-16,18H2,1H3,(H,24,26)/t20-/m1/s1.
What are the key properties of N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide?
N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide has a molecular weight of 388.55 g/mol, XLogP of 3.94, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide is sourced from PubChem (CID 70230572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).