[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium

C20H23N2O5+ — CID 8797463

IUPAC[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
SMILESCC(=O)c1cc2c(cc1NC(=O)C[NH+](C)CCOc1ccccc1)OCO2
InChIInChI=1S/C20H22N2O5/c1-14(23)16-10-18-19(27-13-26-18)11-17(16)21-20(24)12-22(2)8-9-25-15-6-4-3-5-7-15/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,21,24)/p+1
InChIKeyRNQFZULFZXUTCV-UHFFFAOYSA-O
MW371.41 g/mol
LogP1.15
Rot. Bonds8

About [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium (PubChem CID 8797463) has the molecular formula C20H23N2O5+ and a molecular weight of 371.41 g/mol. Its IUPAC name is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium.

Molecular Properties

Compound Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
PubChem CID8797463
Molecular FormulaC20H23N2O5+
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
SMILESCC(=O)c1cc2c(cc1NC(=O)C[NH+](C)CCOc1ccccc1)OCO2
InChIInChI=1S/C20H22N2O5/c1-14(23)16-10-18-19(27-13-26-18)11-17(16)21-20(24)12-22(2)8-9-25-15-6-4-3-5-7-15/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,21,24)/p+1
InChIKeyRNQFZULFZXUTCV-UHFFFAOYSA-O
XLogP1.15
TPSA78.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 8799081
(2-anilino-2-oxoethyl)-methyl-(2-phenoxyethyl)azanium
CID 8797715
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-(4-methylphenoxy)butanamide
CID 18076867
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium
CID 9040849
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
CID 9054302
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium
CID 9045973
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-naphthalen-2-ylacetamide
CID 31483361
[2-(2-methoxyanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8797774
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[2-(4-chlorophenoxy)ethyl]-methylazanium
CID 9252392
[2-(2,5-dichloroanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8797663
methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-(2-phenoxyethyl)azanium
CID 8797759
methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-(2-phenoxyethyl)azanium
CID 9197464

Frequently Asked Questions

What is the IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium?
The IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium (CID 8797463) is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium.
What is the SMILES notation for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium?
The canonical SMILES for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium is CC(=O)c1cc2c(cc1NC(=O)C[NH+](C)CCOc1ccccc1)OCO2.
What is the InChIKey of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium?
The InChIKey is RNQFZULFZXUTCV-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N2O5/c1-14(23)16-10-18-19(27-13-26-18)11-17(16)21-20(24)12-22(2)8-9-25-15-6-4-3-5-7-15/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,21,24)/p+1.
What are the key properties of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium?
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium has a molecular weight of 371.41 g/mol, XLogP of 1.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium is sourced from PubChem (CID 8797463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).