[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopentan-2-yl]-diethylazanium chloride

C17H27ClN2O3 — CID 21228730

IUPAC[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopentan-2-yl]-diethylazanium chloride
SMILESCCCC(C(=O)Nc1ccc2c(c1)OCCO2)[NH+](CC)CC.[Cl-]
InChIInChI=1S/C17H26N2O3.ClH/c1-4-7-14(19(5-2)6-3)17(20)18-13-8-9-15-16(12-13)22-11-10-21-15;/h8-9,12,14H,4-7,10-11H2,1-3H3,(H,18,20);1H
InChIKeyWPQMBIHUWKBQHI-UHFFFAOYSA-N
MW342.87 g/mol
LogP-1.51
Rot. Bonds7

About [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopentan-2-yl]-diethylazanium chloride

[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopentan-2-yl]-diethylazanium chloride (PubChem CID 21228730) has the molecular formula C17H27ClN2O3 and a molecular weight of 342.87 g/mol. Its IUPAC name is [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopentan-2-yl]-diethylazanium chloride.

Molecular Properties

Compound Name[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopentan-2-yl]-diethylazanium chloride
PubChem CID21228730
Molecular FormulaC17H27ClN2O3
Molecular Weight342.87 g/mol
Exact Mass342.17
IUPAC Name[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopentan-2-yl]-diethylazanium chloride
SMILESCCCC(C(=O)Nc1ccc2c(c1)OCCO2)[NH+](CC)CC.[Cl-]
InChIInChI=1S/C17H26N2O3.ClH/c1-4-7-14(19(5-2)6-3)17(20)18-13-8-9-15-16(12-13)22-11-10-21-15;/h8-9,12,14H,4-7,10-11H2,1-3H3,(H,18,20);1H
InChIKeyWPQMBIHUWKBQHI-UHFFFAOYSA-N
XLogP-1.51
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 5-1.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopentan-2-yl]-diethylazanium
CID 7311213
(2R)-2-(diethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pentanamide
CID 7311214
diethyl-[1-oxo-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylamino)hexan-2-yl]azanium
CID 3382364
2-(diethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanamide
CID 4621616
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylpentanamide
CID 51866041
(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide;hydrochloride
CID 119261511
diethyl-[(2S)-1-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]amino]-1-oxohexan-2-yl]azanium
CID 7087963
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119669230
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-pentan-2-yl]thiourea
CID 92534613
2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylbutanamide
CID 43101935
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(dimethylamino)ethylamino]propanamide
CID 8891402
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8912875

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopentan-2-yl]-diethylazanium chloride?
The IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopentan-2-yl]-diethylazanium chloride (CID 21228730) is [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopentan-2-yl]-diethylazanium chloride.
What is the SMILES notation for [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopentan-2-yl]-diethylazanium chloride?
The canonical SMILES for [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopentan-2-yl]-diethylazanium chloride is CCCC(C(=O)Nc1ccc2c(c1)OCCO2)[NH+](CC)CC.[Cl-].
What is the InChIKey of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopentan-2-yl]-diethylazanium chloride?
The InChIKey is WPQMBIHUWKBQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3.ClH/c1-4-7-14(19(5-2)6-3)17(20)18-13-8-9-15-16(12-13)22-11-10-21-15;/h8-9,12,14H,4-7,10-11H2,1-3H3,(H,18,20);1H.
What are the key properties of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopentan-2-yl]-diethylazanium chloride?
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopentan-2-yl]-diethylazanium chloride has a molecular weight of 342.87 g/mol, XLogP of -1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopentan-2-yl]-diethylazanium chloride is sourced from PubChem (CID 21228730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).