N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylbutan-2-yl]acetamide

C18H26N2O3 — CID 70249423

IUPACN-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylbutan-2-yl]acetamide
SMILESCC(=O)NC(CN1CCCC1)C(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H26N2O3/c1-13(15-5-6-17-18(11-15)23-10-9-22-17)16(19-14(2)21)12-20-7-3-4-8-20/h5-6,11,13,16H,3-4,7-10,12H2,1-2H3,(H,19,21)
InChIKeyWGDDIHVAGXVVHP-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.16
Rot. Bonds5

About N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylbutan-2-yl]acetamide

N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylbutan-2-yl]acetamide (PubChem CID 70249423) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylbutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylbutan-2-yl]acetamide
PubChem CID70249423
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC NameN-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylbutan-2-yl]acetamide
SMILESCC(=O)NC(CN1CCCC1)C(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H26N2O3/c1-13(15-5-6-17-18(11-15)23-10-9-22-17)16(19-14(2)21)12-20-7-3-4-8-20/h5-6,11,13,16H,3-4,7-10,12H2,1-2H3,(H,19,21)
InChIKeyWGDDIHVAGXVVHP-UHFFFAOYSA-N
XLogP2.16
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(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-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-methylheptanamide
CID 70270976
N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]nonanamide
CID 59280122
[(1R)-2-(benzylcarbamoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropyl] acetate
CID 129295825
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)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-phenylbenzamide
CID 74389872
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 59530965
(3R)-3-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 78947553
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-ethoxyphenoxy)propanamide
CID 46196108
N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 59531065
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(2-phenylethyl)urea
CID 25262258

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylbutan-2-yl]acetamide?
The IUPAC name of N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylbutan-2-yl]acetamide (CID 70249423) is N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylbutan-2-yl]acetamide.
What is the SMILES notation for N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylbutan-2-yl]acetamide?
The canonical SMILES for N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylbutan-2-yl]acetamide is CC(=O)NC(CN1CCCC1)C(C)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylbutan-2-yl]acetamide?
The InChIKey is WGDDIHVAGXVVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-13(15-5-6-17-18(11-15)23-10-9-22-17)16(19-14(2)21)12-20-7-3-4-8-20/h5-6,11,13,16H,3-4,7-10,12H2,1-2H3,(H,19,21).
What are the key properties of N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylbutan-2-yl]acetamide?
N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylbutan-2-yl]acetamide has a molecular weight of 318.42 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylbutan-2-yl]acetamide is sourced from PubChem (CID 70249423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).