[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-triethylazanium

C15H23N2O3+ — CID 2379667

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-triethylazanium
SMILESCC[N+](CC)(CC)CC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H22N2O3/c1-4-17(5-2,6-3)10-15(18)16-12-7-8-13-14(9-12)20-11-19-13/h7-9H,4-6,10-11H2,1-3H3/p+1
InChIKeyKARXHMWWVQEURC-UHFFFAOYSA-O
MW279.36 g/mol
LogP2.23
Rot. Bonds6

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-triethylazanium

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-triethylazanium (PubChem CID 2379667) has the molecular formula C15H23N2O3+ and a molecular weight of 279.36 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-triethylazanium.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-triethylazanium
PubChem CID2379667
Molecular FormulaC15H23N2O3+
Molecular Weight279.36 g/mol
Exact Mass279.17
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-triethylazanium
SMILESCC[N+](CC)(CC)CC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H22N2O3/c1-4-17(5-2,6-3)10-15(18)16-12-7-8-13-14(9-12)20-11-19-13/h7-9H,4-6,10-11H2,1-3H3/p+1
InChIKeyKARXHMWWVQEURC-UHFFFAOYSA-O
XLogP2.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 8700974
2-amino-N-(1,3-benzodioxol-5-yl)acetamide
CID 22690417
N-(1,3-benzodioxol-5-yl)-3-(propylcarbamoylamino)propanamide
CID 110370646
N-(1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide
CID 803627
N-(1,3-benzodioxol-5-yl)nonanamide
CID 5213416
N-(1,3-benzodioxol-5-yl)-2-(dipropylamino)acetamide
CID 34599368
2-[acetyl(methyl)amino]-N-(1,3-benzodioxol-5-yl)acetamide
CID 39087396
N-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide
CID 134064800
N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 857457
2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]amino]pentanoic acid
CID 43631468
N-(1,3-benzodioxol-5-yl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2660680
N-(1,3-benzodioxol-5-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 1080104

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-triethylazanium?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-triethylazanium (CID 2379667) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-triethylazanium.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-triethylazanium?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-triethylazanium is CC[N+](CC)(CC)CC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-triethylazanium?
The InChIKey is KARXHMWWVQEURC-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H22N2O3/c1-4-17(5-2,6-3)10-15(18)16-12-7-8-13-14(9-12)20-11-19-13/h7-9H,4-6,10-11H2,1-3H3/p+1.
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-triethylazanium?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-triethylazanium has a molecular weight of 279.36 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-triethylazanium is sourced from PubChem (CID 2379667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).