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

C19H20ClN2O4+ — CID 9040849

IUPAC[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium
SMILESCC(=O)c1cc2c(cc1NC(=O)C[NH+](C)Cc1ccc(Cl)cc1)OCO2
InChIInChI=1S/C19H19ClN2O4/c1-12(23)15-7-17-18(26-11-25-17)8-16(15)21-19(24)10-22(2)9-13-3-5-14(20)6-4-13/h3-8H,9-11H2,1-2H3,(H,21,24)/p+1
InChIKeyWKNUBLVSGSBLIK-UHFFFAOYSA-O
MW375.83 g/mol
LogP1.92
Rot. Bonds6

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

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium (PubChem CID 9040849) has the molecular formula C19H20ClN2O4+ and a molecular weight of 375.83 g/mol. Its IUPAC name is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium
PubChem CID9040849
Molecular FormulaC19H20ClN2O4+
Molecular Weight375.83 g/mol
Exact Mass375.11
IUPAC Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium
SMILESCC(=O)c1cc2c(cc1NC(=O)C[NH+](C)Cc1ccc(Cl)cc1)OCO2
InChIInChI=1S/C19H19ClN2O4/c1-12(23)15-7-17-18(26-11-25-17)8-16(15)21-19(24)10-22(2)9-13-3-5-14(20)6-4-13/h3-8H,9-11H2,1-2H3,(H,21,24)/p+1
InChIKeyWKNUBLVSGSBLIK-UHFFFAOYSA-O
XLogP1.92
TPSA69.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)acetamide
CID 18076767
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 8799081
[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]-[(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
1,3-benzodioxol-5-ylmethyl-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
CID 8745956
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8797463
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-naphthalen-2-ylacetamide
CID 31483361
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-chloro-2-fluorobenzamide
CID 18089901
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655879
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613319
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate
CID 8536503

Frequently Asked Questions

What is the IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium?
The IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium (CID 9040849) is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium.
What is the SMILES notation for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium?
The canonical SMILES for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium is CC(=O)c1cc2c(cc1NC(=O)C[NH+](C)Cc1ccc(Cl)cc1)OCO2.
What is the InChIKey of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium?
The InChIKey is WKNUBLVSGSBLIK-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19ClN2O4/c1-12(23)15-7-17-18(26-11-25-17)8-16(15)21-19(24)10-22(2)9-13-3-5-14(20)6-4-13/h3-8H,9-11H2,1-2H3,(H,21,24)/p+1.
What are the key properties of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium?
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium has a molecular weight of 375.83 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium is sourced from PubChem (CID 9040849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).