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

C25H40N2O4 — CID 143969332

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]butan-2-yl]octanamide
SMILESCCCCCCCC(=O)NC(CCN1CC[C@@](C)(O)C1)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C25H40N2O4/c1-3-4-5-6-7-8-24(28)26-21(11-13-27-14-12-25(2,29)19-27)17-20-9-10-22-23(18-20)31-16-15-30-22/h9-10,18,21,29H,3-8,11-17,19H2,1-2H3,(H,26,28)/t21?,25-/m1/s1
InChIKeyGYFWNADBLGCPCM-UIDYPRJRSA-N
MW432.61 g/mol
LogP3.69
Rot. Bonds12

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

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]butan-2-yl]octanamide (PubChem CID 143969332) has the molecular formula C25H40N2O4 and a molecular weight of 432.61 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]butan-2-yl]octanamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]butan-2-yl]octanamide
PubChem CID143969332
Molecular FormulaC25H40N2O4
Molecular Weight432.61 g/mol
Exact Mass432.30
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]butan-2-yl]octanamide
SMILESCCCCCCCC(=O)NC(CCN1CC[C@@](C)(O)C1)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C25H40N2O4/c1-3-4-5-6-7-8-24(28)26-21(11-13-27-14-12-25(2,29)19-27)17-20-9-10-22-23(18-20)31-16-15-30-22/h9-10,18,21,29H,3-8,11-17,19H2,1-2H3,(H,26,28)/t21?,25-/m1/s1
InChIKeyGYFWNADBLGCPCM-UIDYPRJRSA-N
XLogP3.69
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]butan-2-yl]octanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide
CID 70230572
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[ethyl(3-hydroxypropyl)amino]propan-2-yl]octanamide
CID 70230184
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-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-5-pyrrolidin-1-ylpentan-3-yl]octanamide
CID 142458543
N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]nonanamide
CID 59280122
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]octanamide;ethane;methane;1-methylpyrrolidine
CID 143934980
N-[(1S,2R)-3-(3-azabicyclo[3.1.0]hexan-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]octanamide
CID 148936737
CID 59531103
CID 59531103
CID 59530892
CID 59530892
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide
CID 51590240

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]butan-2-yl]octanamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]butan-2-yl]octanamide (CID 143969332) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]butan-2-yl]octanamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]butan-2-yl]octanamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]butan-2-yl]octanamide is CCCCCCCC(=O)NC(CCN1CC[C@@](C)(O)C1)Cc1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]butan-2-yl]octanamide?
The InChIKey is GYFWNADBLGCPCM-UIDYPRJRSA-N. The full InChI is InChI=1S/C25H40N2O4/c1-3-4-5-6-7-8-24(28)26-21(11-13-27-14-12-25(2,29)19-27)17-20-9-10-22-23(18-20)31-16-15-30-22/h9-10,18,21,29H,3-8,11-17,19H2,1-2H3,(H,26,28)/t21?,25-/m1/s1.
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]butan-2-yl]octanamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]butan-2-yl]octanamide has a molecular weight of 432.61 g/mol, XLogP of 3.69, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]butan-2-yl]octanamide is sourced from PubChem (CID 143969332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).