N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylsulfanylpropylamino)acetamide

C14H20N2O3S — CID 63967352

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylsulfanylpropylamino)acetamide
SMILESCSCCCNCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H20N2O3S/c1-20-8-2-5-15-10-14(17)16-11-3-4-12-13(9-11)19-7-6-18-12/h3-4,9,15H,2,5-8,10H2,1H3,(H,16,17)
InChIKeyKJGALKOMBKZXFO-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.74
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylsulfanylpropylamino)acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylsulfanylpropylamino)acetamide (PubChem CID 63967352) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylsulfanylpropylamino)acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylsulfanylpropylamino)acetamide
PubChem CID63967352
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylsulfanylpropylamino)acetamide
SMILESCSCCCNCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H20N2O3S/c1-20-8-2-5-15-10-14(17)16-11-3-4-12-13(9-11)19-7-6-18-12/h3-4,9,15H,2,5-8,10H2,1H3,(H,16,17)
InChIKeyKJGALKOMBKZXFO-UHFFFAOYSA-N
XLogP1.74
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.74
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

2-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 43236461
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]-N-methylacetamide
CID 8771944
2-[3-(diethylamino)propylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide;oxalic acid
CID 175652974
2-butylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 31848144
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxypropylamino)acetamide
CID 43389718
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethylamino)acetamide
CID 78908360
2-(cyclopropylmethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide;hydrochloride
CID 119669227
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(pentylamino)propanamide
CID 109032304
N-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetamide
CID 108994545
N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 8700974
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-hydroxy-2-methylbutyl)amino]acetamide
CID 65111245

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylsulfanylpropylamino)acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylsulfanylpropylamino)acetamide (CID 63967352) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylsulfanylpropylamino)acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylsulfanylpropylamino)acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylsulfanylpropylamino)acetamide is CSCCCNCC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylsulfanylpropylamino)acetamide?
The InChIKey is KJGALKOMBKZXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-20-8-2-5-15-10-14(17)16-11-3-4-12-13(9-11)19-7-6-18-12/h3-4,9,15H,2,5-8,10H2,1H3,(H,16,17).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylsulfanylpropylamino)acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylsulfanylpropylamino)acetamide has a molecular weight of 296.39 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylsulfanylpropylamino)acetamide is sourced from PubChem (CID 63967352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).