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

C17H27N2O3+ — CID 7311213

IUPAC[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopentan-2-yl]-diethylazanium
SMILESCCC[C@H](C(=O)Nc1ccc2c(c1)OCCO2)[NH+](CC)CC
InChIInChI=1S/C17H26N2O3/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)/p+1/t14-/m1/s1
InChIKeyQPTQTYNFZDLPTF-CQSZACIVSA-O
MW307.41 g/mol
LogP1.49
Rot. Bonds7

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

[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopentan-2-yl]-diethylazanium (PubChem CID 7311213) has the molecular formula C17H27N2O3+ and a molecular weight of 307.41 g/mol. Its IUPAC name is [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopentan-2-yl]-diethylazanium.

Molecular Properties

Compound Name[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopentan-2-yl]-diethylazanium
PubChem CID7311213
Molecular FormulaC17H27N2O3+
Molecular Weight307.41 g/mol
Exact Mass307.20
IUPAC Name[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopentan-2-yl]-diethylazanium
SMILESCCC[C@H](C(=O)Nc1ccc2c(c1)OCCO2)[NH+](CC)CC
InChIInChI=1S/C17H26N2O3/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)/p+1/t14-/m1/s1
InChIKeyQPTQTYNFZDLPTF-CQSZACIVSA-O
XLogP1.49
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopentan-2-yl]-diethylazanium chloride
CID 21228730
(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
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylpentanamide
CID 51866041
2-(diethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanamide
CID 4621616
(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 [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopentan-2-yl]-diethylazanium?
The IUPAC name of [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopentan-2-yl]-diethylazanium (CID 7311213) is [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopentan-2-yl]-diethylazanium.
What is the SMILES notation for [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopentan-2-yl]-diethylazanium?
The canonical SMILES for [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopentan-2-yl]-diethylazanium is CCC[C@H](C(=O)Nc1ccc2c(c1)OCCO2)[NH+](CC)CC.
What is the InChIKey of [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopentan-2-yl]-diethylazanium?
The InChIKey is QPTQTYNFZDLPTF-CQSZACIVSA-O. The full InChI is InChI=1S/C17H26N2O3/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)/p+1/t14-/m1/s1.
What are the key properties of [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopentan-2-yl]-diethylazanium?
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopentan-2-yl]-diethylazanium has a molecular weight of 307.41 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopentan-2-yl]-diethylazanium is sourced from PubChem (CID 7311213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).