cyclopentyl-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-dimethylazanium

C18H27N2O3+ — CID 8875771

IUPACcyclopentyl-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-dimethylazanium
SMILESC[C@H](C(=O)Nc1ccc2c(c1)OCCO2)[N+](C)(C)C1CCCC1
InChIInChI=1S/C18H26N2O3/c1-13(20(2,3)15-6-4-5-7-15)18(21)19-14-8-9-16-17(12-14)23-11-10-22-16/h8-9,12-13,15H,4-7,10-11H2,1-3H3/p+1/t13-/m1/s1
InChIKeyZJFIYAAJLLARDK-CYBMUJFWSA-O
MW319.43 g/mol
LogP2.80
Rot. Bonds4

About cyclopentyl-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-dimethylazanium

cyclopentyl-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-dimethylazanium (PubChem CID 8875771) has the molecular formula C18H27N2O3+ and a molecular weight of 319.43 g/mol. Its IUPAC name is cyclopentyl-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-dimethylazanium.

Molecular Properties

Compound Namecyclopentyl-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-dimethylazanium
PubChem CID8875771
Molecular FormulaC18H27N2O3+
Molecular Weight319.43 g/mol
Exact Mass319.20
IUPAC Namecyclopentyl-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-dimethylazanium
SMILESC[C@H](C(=O)Nc1ccc2c(c1)OCCO2)[N+](C)(C)C1CCCC1
InChIInChI=1S/C18H26N2O3/c1-13(20(2,3)15-6-4-5-7-15)18(21)19-14-8-9-16-17(12-14)23-11-10-22-16/h8-9,12-13,15H,4-7,10-11H2,1-3H3/p+1/t13-/m1/s1
InChIKeyZJFIYAAJLLARDK-CYBMUJFWSA-O
XLogP2.80
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze cyclopentyl-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-dimethylazanium with MolForge

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Launch Full Analysis

Related Compounds

cyclopentyl-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-dimethylazanium
CID 8875769
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-cyclopentyl-dimethylazanium
CID 8875773
2-(cyclohexylmethylsulfanyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 60603562
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 42900718
2-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 51167641
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119669230
4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbutanamide
CID 80541657
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]propanamide
CID 11923388
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]propanamide
CID 11923386
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R,2S)-2-methylcyclohexyl]oxamide
CID 7411340
N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarboxamide
CID 730787
N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-2-carboxamide
CID 24708049

Frequently Asked Questions

What is the IUPAC name of cyclopentyl-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-dimethylazanium?
The IUPAC name of cyclopentyl-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-dimethylazanium (CID 8875771) is cyclopentyl-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-dimethylazanium.
What is the SMILES notation for cyclopentyl-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-dimethylazanium?
The canonical SMILES for cyclopentyl-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-dimethylazanium is C[C@H](C(=O)Nc1ccc2c(c1)OCCO2)[N+](C)(C)C1CCCC1.
What is the InChIKey of cyclopentyl-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-dimethylazanium?
The InChIKey is ZJFIYAAJLLARDK-CYBMUJFWSA-O. The full InChI is InChI=1S/C18H26N2O3/c1-13(20(2,3)15-6-4-5-7-15)18(21)19-14-8-9-16-17(12-14)23-11-10-22-16/h8-9,12-13,15H,4-7,10-11H2,1-3H3/p+1/t13-/m1/s1.
What are the key properties of cyclopentyl-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-dimethylazanium?
cyclopentyl-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-dimethylazanium has a molecular weight of 319.43 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-dimethylazanium is sourced from PubChem (CID 8875771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).