N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methoxy-3-pyrrolidin-1-ylpropan-2-yl]octan-1-amine

C24H40N2O3 — CID 91152177

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methoxy-3-pyrrolidin-1-ylpropan-2-yl]octan-1-amine
SMILESCCCCCCCCNC(CN1CCCC1)C(OC)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H40N2O3/c1-3-4-5-6-7-8-13-25-21(19-26-14-9-10-15-26)24(27-2)20-11-12-22-23(18-20)29-17-16-28-22/h11-12,18,21,24-25H,3-10,13-17,19H2,1-2H3
InChIKeyDJFAPQVDRZOFAP-UHFFFAOYSA-N
MW404.60 g/mol
LogP4.56
Rot. Bonds13

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methoxy-3-pyrrolidin-1-ylpropan-2-yl]octan-1-amine

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methoxy-3-pyrrolidin-1-ylpropan-2-yl]octan-1-amine (PubChem CID 91152177) has the molecular formula C24H40N2O3 and a molecular weight of 404.60 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methoxy-3-pyrrolidin-1-ylpropan-2-yl]octan-1-amine.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methoxy-3-pyrrolidin-1-ylpropan-2-yl]octan-1-amine
PubChem CID91152177
Molecular FormulaC24H40N2O3
Molecular Weight404.60 g/mol
Exact Mass404.30
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methoxy-3-pyrrolidin-1-ylpropan-2-yl]octan-1-amine
SMILESCCCCCCCCNC(CN1CCCC1)C(OC)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H40N2O3/c1-3-4-5-6-7-8-13-25-21(19-26-14-9-10-15-26)24(27-2)20-11-12-22-23(18-20)29-17-16-28-22/h11-12,18,21,24-25H,3-10,13-17,19H2,1-2H3
InChIKeyDJFAPQVDRZOFAP-UHFFFAOYSA-N
XLogP4.56
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 54.56
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

[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] hydrogen sulfate
CID 153357423
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-[(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
[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] 2-aminobenzoate
CID 153357467
(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-heptyloxiran-2-yl)amino]-3-pyrrolidin-1-ylpropan-1-ol
CID 126605202
[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] 4-piperidin-1-ylpiperidine-1-carboxylate
CID 158335696
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-methylheptanamide
CID 70270976
5-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecoxy]-5-oxopentanoic acid
CID 159379837
[(1R,2R)-2-acetamido-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropoxy] thiohypoiodite
CID 134565544
N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]acetamide
CID 174085323
N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylbutan-2-yl]acetamide
CID 70249423

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methoxy-3-pyrrolidin-1-ylpropan-2-yl]octan-1-amine?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methoxy-3-pyrrolidin-1-ylpropan-2-yl]octan-1-amine (CID 91152177) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methoxy-3-pyrrolidin-1-ylpropan-2-yl]octan-1-amine.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methoxy-3-pyrrolidin-1-ylpropan-2-yl]octan-1-amine?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methoxy-3-pyrrolidin-1-ylpropan-2-yl]octan-1-amine is CCCCCCCCNC(CN1CCCC1)C(OC)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methoxy-3-pyrrolidin-1-ylpropan-2-yl]octan-1-amine?
The InChIKey is DJFAPQVDRZOFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O3/c1-3-4-5-6-7-8-13-25-21(19-26-14-9-10-15-26)24(27-2)20-11-12-22-23(18-20)29-17-16-28-22/h11-12,18,21,24-25H,3-10,13-17,19H2,1-2H3.
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methoxy-3-pyrrolidin-1-ylpropan-2-yl]octan-1-amine?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methoxy-3-pyrrolidin-1-ylpropan-2-yl]octan-1-amine has a molecular weight of 404.60 g/mol, XLogP of 4.56, 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)-1-methoxy-3-pyrrolidin-1-ylpropan-2-yl]octan-1-amine is sourced from PubChem (CID 91152177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).