[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium

C21H25N2O5+ — CID 8799081

IUPAC[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium
SMILESCCOc1ccc(C[NH+](C)CC(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1
InChIInChI=1S/C21H24N2O5/c1-4-26-16-7-5-15(6-8-16)11-23(3)12-21(25)22-18-10-20-19(27-13-28-20)9-17(18)14(2)24/h5-10H,4,11-13H2,1-3H3,(H,22,25)/p+1
InChIKeyIHNDKYPGIPUXSX-UHFFFAOYSA-O
MW385.44 g/mol
LogP1.67
Rot. Bonds8

About [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium (PubChem CID 8799081) has the molecular formula C21H25N2O5+ and a molecular weight of 385.44 g/mol. Its IUPAC name is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium
PubChem CID8799081
Molecular FormulaC21H25N2O5+
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium
SMILESCCOc1ccc(C[NH+](C)CC(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1
InChIInChI=1S/C21H24N2O5/c1-4-26-16-7-5-15(6-8-16)11-23(3)12-21(25)22-18-10-20-19(27-13-28-20)9-17(18)14(2)24/h5-10H,4,11-13H2,1-3H3,(H,22,25)/p+1
InChIKeyIHNDKYPGIPUXSX-UHFFFAOYSA-O
XLogP1.67
TPSA78.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9432710
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8797463
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium
CID 9045973
[2-(2-bromoanilino)-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 8799513
[2-(2-bromo-4-methylanilino)-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 8799471
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-(4-methylphenoxy)butanamide
CID 18076867
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-naphthalen-2-ylacetamide
CID 31483361
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
CID 7744175
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)acetamide
CID 18076767
(4-ethoxyphenyl)methyl-[2-(4-ethylanilino)-2-oxoethyl]-methylazanium
CID 8799368

Frequently Asked Questions

What is the IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium?
The IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium (CID 8799081) is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium?
The canonical SMILES for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium is CCOc1ccc(C[NH+](C)CC(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1.
What is the InChIKey of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium?
The InChIKey is IHNDKYPGIPUXSX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N2O5/c1-4-26-16-7-5-15(6-8-16)11-23(3)12-21(25)22-18-10-20-19(27-13-28-20)9-17(18)14(2)24/h5-10H,4,11-13H2,1-3H3,(H,22,25)/p+1.
What are the key properties of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium?
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium has a molecular weight of 385.44 g/mol, XLogP of 1.67, 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]-[(4-ethoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 8799081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).