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

C21H25N2O4+ — CID 9045973

IUPAC[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium
SMILESCC(=O)c1cc2c(cc1NC(=O)C[NH+](C)Cc1ccc(C)cc1C)OCO2
InChIInChI=1S/C21H24N2O4/c1-13-5-6-16(14(2)7-13)10-23(4)11-21(25)22-18-9-20-19(26-12-27-20)8-17(18)15(3)24/h5-9H,10-12H2,1-4H3,(H,22,25)/p+1
InChIKeyNIDOLIVMZNQAIH-UHFFFAOYSA-O
MW369.44 g/mol
LogP1.89
Rot. Bonds6

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

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium (PubChem CID 9045973) has the molecular formula C21H25N2O4+ and a molecular weight of 369.44 g/mol. Its IUPAC name is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium
PubChem CID9045973
Molecular FormulaC21H25N2O4+
Molecular Weight369.44 g/mol
Exact Mass369.18
IUPAC Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium
SMILESCC(=O)c1cc2c(cc1NC(=O)C[NH+](C)Cc1ccc(C)cc1C)OCO2
InChIInChI=1S/C21H24N2O4/c1-13-5-6-16(14(2)7-13)10-23(4)11-21(25)22-18-9-20-19(26-12-27-20)8-17(18)15(3)24/h5-9H,10-12H2,1-4H3,(H,22,25)/p+1
InChIKeyNIDOLIVMZNQAIH-UHFFFAOYSA-O
XLogP1.89
TPSA69.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 8799081
[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
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2,5-dimethylphenoxy)acetamide
CID 18170352
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8797463
[2-(2,5-difluoroanilino)-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium
CID 9045612
[2-(2,6-dimethylanilino)-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium
CID 9045226
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-methoxy-4-methylphenoxy)acetamide
CID 18170344
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-(4-methylphenoxy)butanamide
CID 18076867
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)acetamide
CID 18076767
[2-(2-acetylanilino)-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium
CID 9465682

Frequently Asked Questions

What is the IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium?
The IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium (CID 9045973) is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium.
What is the SMILES notation for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium?
The canonical SMILES for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium is CC(=O)c1cc2c(cc1NC(=O)C[NH+](C)Cc1ccc(C)cc1C)OCO2.
What is the InChIKey of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium?
The InChIKey is NIDOLIVMZNQAIH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N2O4/c1-13-5-6-16(14(2)7-13)10-23(4)11-21(25)22-18-9-20-19(26-12-27-20)8-17(18)15(3)24/h5-9H,10-12H2,1-4H3,(H,22,25)/p+1.
What are the key properties of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium?
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium has a molecular weight of 369.44 g/mol, XLogP of 1.89, 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]-[(2,4-dimethylphenyl)methyl]-methylazanium is sourced from PubChem (CID 9045973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).