N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[ethyl(3-hydroxypropyl)amino]propan-2-yl]octanamide

C24H40N2O4 — CID 70230184

IUPACN-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[ethyl(3-hydroxypropyl)amino]propan-2-yl]octanamide
SMILESCCCCCCCC(=O)N[C@@H](Cc1ccc2c(c1)OCCO2)CN(CC)CCCO
InChIInChI=1S/C24H40N2O4/c1-3-5-6-7-8-10-24(28)25-21(19-26(4-2)13-9-14-27)17-20-11-12-22-23(18-20)30-16-15-29-22/h11-12,18,21,27H,3-10,13-17,19H2,1-2H3,(H,25,28)/t21-/m0/s1
InChIKeyWZMFHLLEBZJNRG-NRFANRHFSA-N
MW420.59 g/mol
LogP3.55
Rot. Bonds15

About N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[ethyl(3-hydroxypropyl)amino]propan-2-yl]octanamide

N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[ethyl(3-hydroxypropyl)amino]propan-2-yl]octanamide (PubChem CID 70230184) has the molecular formula C24H40N2O4 and a molecular weight of 420.59 g/mol. Its IUPAC name is N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[ethyl(3-hydroxypropyl)amino]propan-2-yl]octanamide.

Molecular Properties

Compound NameN-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[ethyl(3-hydroxypropyl)amino]propan-2-yl]octanamide
PubChem CID70230184
Molecular FormulaC24H40N2O4
Molecular Weight420.59 g/mol
Exact Mass420.30
IUPAC NameN-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[ethyl(3-hydroxypropyl)amino]propan-2-yl]octanamide
SMILESCCCCCCCC(=O)N[C@@H](Cc1ccc2c(c1)OCCO2)CN(CC)CCCO
InChIInChI=1S/C24H40N2O4/c1-3-5-6-7-8-10-24(28)25-21(19-26(4-2)13-9-14-27)17-20-11-12-22-23(18-20)30-16-15-29-22/h11-12,18,21,27H,3-10,13-17,19H2,1-2H3,(H,25,28)/t21-/m0/s1
InChIKeyWZMFHLLEBZJNRG-NRFANRHFSA-N
XLogP3.55
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide
CID 70230572
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-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(methoxymethyl)pyrrolidin-1-yl]propan-2-yl]octanamide
CID 91306197
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-[(2R)-1-hydroxy-3-phenylpropan-2-yl]hexadecanamide
CID 15667273
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]octanamide
CID 102673841
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]heptanamide
CID 42364081
N-[(1R,2R)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]octanamide
CID 70280539
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-heptan-2-ylpropanamide
CID 86944078
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]octanamide;ethane;methane;1-methylpyrrolidine
CID 143934980
N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)decanamide
CID 100923504

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[ethyl(3-hydroxypropyl)amino]propan-2-yl]octanamide?
The IUPAC name of N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[ethyl(3-hydroxypropyl)amino]propan-2-yl]octanamide (CID 70230184) is N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[ethyl(3-hydroxypropyl)amino]propan-2-yl]octanamide.
What is the SMILES notation for N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[ethyl(3-hydroxypropyl)amino]propan-2-yl]octanamide?
The canonical SMILES for N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[ethyl(3-hydroxypropyl)amino]propan-2-yl]octanamide is CCCCCCCC(=O)N[C@@H](Cc1ccc2c(c1)OCCO2)CN(CC)CCCO.
What is the InChIKey of N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[ethyl(3-hydroxypropyl)amino]propan-2-yl]octanamide?
The InChIKey is WZMFHLLEBZJNRG-NRFANRHFSA-N. The full InChI is InChI=1S/C24H40N2O4/c1-3-5-6-7-8-10-24(28)25-21(19-26(4-2)13-9-14-27)17-20-11-12-22-23(18-20)30-16-15-29-22/h11-12,18,21,27H,3-10,13-17,19H2,1-2H3,(H,25,28)/t21-/m0/s1.
What are the key properties of N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[ethyl(3-hydroxypropyl)amino]propan-2-yl]octanamide?
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[ethyl(3-hydroxypropyl)amino]propan-2-yl]octanamide has a molecular weight of 420.59 g/mol, XLogP of 3.55, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[ethyl(3-hydroxypropyl)amino]propan-2-yl]octanamide is sourced from PubChem (CID 70230184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).