acetamido-[2-(1,3-benzodioxol-5-yl)ethyl]-dimethylazanium

C13H19N2O3+ — CID 24898681

IUPACacetamido-[2-(1,3-benzodioxol-5-yl)ethyl]-dimethylazanium
SMILESCC(=O)N[N+](C)(C)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H18N2O3/c1-10(16)14-15(2,3)7-6-11-4-5-12-13(8-11)18-9-17-12/h4-5,8H,6-7,9H2,1-3H3/p+1
InChIKeyOIQUXOUTIIVOBI-UHFFFAOYSA-O
MW251.31 g/mol
LogP1.09
Rot. Bonds4

About acetamido-[2-(1,3-benzodioxol-5-yl)ethyl]-dimethylazanium

acetamido-[2-(1,3-benzodioxol-5-yl)ethyl]-dimethylazanium (PubChem CID 24898681) has the molecular formula C13H19N2O3+ and a molecular weight of 251.31 g/mol. Its IUPAC name is acetamido-[2-(1,3-benzodioxol-5-yl)ethyl]-dimethylazanium.

Molecular Properties

Compound Nameacetamido-[2-(1,3-benzodioxol-5-yl)ethyl]-dimethylazanium
PubChem CID24898681
Molecular FormulaC13H19N2O3+
Molecular Weight251.31 g/mol
Exact Mass251.14
IUPAC Nameacetamido-[2-(1,3-benzodioxol-5-yl)ethyl]-dimethylazanium
SMILESCC(=O)N[N+](C)(C)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H18N2O3/c1-10(16)14-15(2,3)7-6-11-4-5-12-13(8-11)18-9-17-12/h4-5,8H,6-7,9H2,1-3H3/p+1
InChIKeyOIQUXOUTIIVOBI-UHFFFAOYSA-O
XLogP1.09
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
8-(1,3-benzodioxol-5-yl)octan-2-one
CID 529778
N-(4-acetamidophenyl)-2-(1,3-benzodioxol-5-yl)acetamide
CID 110767424
14-(1,3-benzodioxol-5-yl)tetradecan-2-one
CID 11325048
1,3-bis(1,3-benzodioxol-5-yl)propan-1-one
CID 121289567
1-[2-(1,3-benzodioxol-5-yl)ethylsulfonyl]propan-2-one
CID 22367118
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide
CID 115167361
3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]propanamide
CID 104956680
N-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]acetamide
CID 17462314
5-(1,3-benzodioxol-5-yl)-2,3-dimethylpentanoic acid
CID 79729013
N-(2-amino-2-methylpropyl)-3-(1,3-benzodioxol-5-yl)propanamide
CID 110833221
3-(1,3-benzodioxol-5-yl)-N-butylpropanamide
CID 53278203

Frequently Asked Questions

What is the IUPAC name of acetamido-[2-(1,3-benzodioxol-5-yl)ethyl]-dimethylazanium?
The IUPAC name of acetamido-[2-(1,3-benzodioxol-5-yl)ethyl]-dimethylazanium (CID 24898681) is acetamido-[2-(1,3-benzodioxol-5-yl)ethyl]-dimethylazanium.
What is the SMILES notation for acetamido-[2-(1,3-benzodioxol-5-yl)ethyl]-dimethylazanium?
The canonical SMILES for acetamido-[2-(1,3-benzodioxol-5-yl)ethyl]-dimethylazanium is CC(=O)N[N+](C)(C)CCc1ccc2c(c1)OCO2.
What is the InChIKey of acetamido-[2-(1,3-benzodioxol-5-yl)ethyl]-dimethylazanium?
The InChIKey is OIQUXOUTIIVOBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18N2O3/c1-10(16)14-15(2,3)7-6-11-4-5-12-13(8-11)18-9-17-12/h4-5,8H,6-7,9H2,1-3H3/p+1.
What are the key properties of acetamido-[2-(1,3-benzodioxol-5-yl)ethyl]-dimethylazanium?
acetamido-[2-(1,3-benzodioxol-5-yl)ethyl]-dimethylazanium has a molecular weight of 251.31 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetamido-[2-(1,3-benzodioxol-5-yl)ethyl]-dimethylazanium is sourced from PubChem (CID 24898681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).