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

C25H40N2O4 — CID 91306197

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(methoxymethyl)pyrrolidin-1-yl]propan-2-yl]octanamide
SMILESCCCCCCCC(=O)NC(Cc1ccc2c(c1)OCCO2)CN1CCCC1COC
InChIInChI=1S/C25H40N2O4/c1-3-4-5-6-7-10-25(28)26-21(18-27-13-8-9-22(27)19-29-2)16-20-11-12-23-24(17-20)31-15-14-30-23/h11-12,17,21-22H,3-10,13-16,18-19H2,1-2H3,(H,26,28)
InChIKeyRWHVIMFDSPIYQU-UHFFFAOYSA-N
MW432.61 g/mol
LogP3.96
Rot. Bonds13

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

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(methoxymethyl)pyrrolidin-1-yl]propan-2-yl]octanamide (PubChem CID 91306197) 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)-3-[2-(methoxymethyl)pyrrolidin-1-yl]propan-2-yl]octanamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(methoxymethyl)pyrrolidin-1-yl]propan-2-yl]octanamide
PubChem CID91306197
Molecular FormulaC25H40N2O4
Molecular Weight432.61 g/mol
Exact Mass432.30
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(methoxymethyl)pyrrolidin-1-yl]propan-2-yl]octanamide
SMILESCCCCCCCC(=O)NC(Cc1ccc2c(c1)OCCO2)CN1CCCC1COC
InChIInChI=1S/C25H40N2O4/c1-3-4-5-6-7-10-25(28)26-21(18-27-13-8-9-22(27)19-29-2)16-20-11-12-23-24(17-20)31-15-14-30-23/h11-12,17,21-22H,3-10,13-16,18-19H2,1-2H3,(H,26,28)
InChIKeyRWHVIMFDSPIYQU-UHFFFAOYSA-N
XLogP3.96
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 53.96
H-Bond Donors ≤ 51
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-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[(2R)-2-methylpyrrolidin-1-yl]propan-2-yl]octanamide
CID 71140785
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]propanamide
CID 70279089
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)-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-pyrrolidin-1-ylpropan-2-yl]-7-oxo-7-phenylheptanamide
CID 91094728
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(trifluoromethyl)pyrrolidin-1-yl]propan-2-yl]-3-(4-hydroxyphenoxy)propanamide
CID 143866117
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-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylpiperidin-1-yl)propan-2-yl]-3-(4-hydroxyphenoxy)propanamide
CID 143969654
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(4-methylpiperidin-1-yl)propan-2-yl]octanamide;methane
CID 160876925

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(methoxymethyl)pyrrolidin-1-yl]propan-2-yl]octanamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(methoxymethyl)pyrrolidin-1-yl]propan-2-yl]octanamide (CID 91306197) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(methoxymethyl)pyrrolidin-1-yl]propan-2-yl]octanamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(methoxymethyl)pyrrolidin-1-yl]propan-2-yl]octanamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(methoxymethyl)pyrrolidin-1-yl]propan-2-yl]octanamide is CCCCCCCC(=O)NC(Cc1ccc2c(c1)OCCO2)CN1CCCC1COC.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(methoxymethyl)pyrrolidin-1-yl]propan-2-yl]octanamide?
The InChIKey is RWHVIMFDSPIYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O4/c1-3-4-5-6-7-10-25(28)26-21(18-27-13-8-9-22(27)19-29-2)16-20-11-12-23-24(17-20)31-15-14-30-23/h11-12,17,21-22H,3-10,13-16,18-19H2,1-2H3,(H,26,28).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(methoxymethyl)pyrrolidin-1-yl]propan-2-yl]octanamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(methoxymethyl)pyrrolidin-1-yl]propan-2-yl]octanamide has a molecular weight of 432.61 g/mol, XLogP of 3.96, 13 rotatable bonds, 1 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)-3-[2-(methoxymethyl)pyrrolidin-1-yl]propan-2-yl]octanamide is sourced from PubChem (CID 91306197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).