4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanamide

C14H20N2O3S — CID 115478922

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanamide
SMILESCCNC(CCSc1ccc2c(c1)OCCO2)C(N)=O
InChIInChI=1S/C14H20N2O3S/c1-2-16-11(14(15)17)5-8-20-10-3-4-12-13(9-10)19-7-6-18-12/h3-4,9,11,16H,2,5-8H2,1H3,(H2,15,17)
InChIKeyAPIDSIUKSXDKEN-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.40
Rot. Bonds7

About 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanamide

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanamide (PubChem CID 115478922) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanamide
PubChem CID115478922
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanamide
SMILESCCNC(CCSc1ccc2c(c1)OCCO2)C(N)=O
InChIInChI=1S/C14H20N2O3S/c1-2-16-11(14(15)17)5-8-20-10-3-4-12-13(9-10)19-7-6-18-12/h3-4,9,11,16H,2,5-8H2,1H3,(H2,15,17)
InChIKeyAPIDSIUKSXDKEN-UHFFFAOYSA-N
XLogP1.40
TPSA73.58 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 ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanoate
CID 115478919
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanamide
CID 115480134
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylhexan-2-amine
CID 115479339
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(ethylamino)butan-1-ol
CID 115479324
(2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoylamino]hexanoic acid
CID 120615350
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)hexan-3-one
CID 113434111
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide
CID 119507618
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride
CID 119507617
N-[(2S)-1-aminopropan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
CID 120505796
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-pentan-3-ylacetamide
CID 7457789
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-ethylpentan-2-amine
CID 115480401
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanoic acid
CID 115480122

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanamide (CID 115478922) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanamide is CCNC(CCSc1ccc2c(c1)OCCO2)C(N)=O.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanamide?
The InChIKey is APIDSIUKSXDKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-2-16-11(14(15)17)5-8-20-10-3-4-12-13(9-10)19-7-6-18-12/h3-4,9,11,16H,2,5-8H2,1H3,(H2,15,17).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanamide?
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanamide has a molecular weight of 296.39 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanamide is sourced from PubChem (CID 115478922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).