3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride

C15H23ClN2O3S — CID 119507617

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride
SMILESCCNCCNC(=O)CCSc1ccc2c(c1)OCCO2.Cl
InChIInChI=1S/C15H22N2O3S.ClH/c1-2-16-6-7-17-15(18)5-10-21-12-3-4-13-14(11-12)20-9-8-19-13;/h3-4,11,16H,2,5-10H2,1H3,(H,17,18);1H
InChIKeyDFKZACVGYYSVGU-UHFFFAOYSA-N
MW346.88 g/mol
LogP2.09
Rot. Bonds8

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride (PubChem CID 119507617) has the molecular formula C15H23ClN2O3S and a molecular weight of 346.88 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride
PubChem CID119507617
Molecular FormulaC15H23ClN2O3S
Molecular Weight346.88 g/mol
Exact Mass346.11
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride
SMILESCCNCCNC(=O)CCSc1ccc2c(c1)OCCO2.Cl
InChIInChI=1S/C15H22N2O3S.ClH/c1-2-16-6-7-17-15(18)5-10-21-12-3-4-13-14(11-12)20-9-8-19-13;/h3-4,11,16H,2,5-10H2,1H3,(H,17,18);1H
InChIKeyDFKZACVGYYSVGU-UHFFFAOYSA-N
XLogP2.09
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.88
LogP ≤ 52.09
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

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide
CID 119507618
N-(2-amino-2-ethylbutyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
CID 119642254
3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoylamino]propanoic acid
CID 119351117
N-(2-amino-2-methylpropyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119628774
N-(2-amino-2-ethylbutyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119642255
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(5-methylfuran-2-yl)ethyl]propanamide
CID 91769005
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride
CID 119438388
N-[2-(4-aminophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119548831
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
CID 50953496
N-[(2S)-1-aminopropan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
CID 120505796
N-[3-(aminomethyl)pentan-3-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119570732
N-(4-aminocyclohexyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
CID 119477281

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride (CID 119507617) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride is CCNCCNC(=O)CCSc1ccc2c(c1)OCCO2.Cl.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride?
The InChIKey is DFKZACVGYYSVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S.ClH/c1-2-16-6-7-17-15(18)5-10-21-12-3-4-13-14(11-12)20-9-8-19-13;/h3-4,11,16H,2,5-10H2,1H3,(H,17,18);1H.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride?
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride has a molecular weight of 346.88 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride is sourced from PubChem (CID 119507617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).