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

C20H22FN2O5+ — CID 9432710

IUPAC[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
SMILESCOc1ccc(C[NH+](C)CC(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1F
InChIInChI=1S/C20H21FN2O5/c1-12(24)14-7-18-19(28-11-27-18)8-16(14)22-20(25)10-23(2)9-13-4-5-17(26-3)15(21)6-13/h4-8H,9-11H2,1-3H3,(H,22,25)/p+1
InChIKeyITIXRMYBMJESMM-UHFFFAOYSA-O
MW389.40 g/mol
LogP1.42
Rot. Bonds7

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

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium (PubChem CID 9432710) has the molecular formula C20H22FN2O5+ and a molecular weight of 389.40 g/mol. Its IUPAC name is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
PubChem CID9432710
Molecular FormulaC20H22FN2O5+
Molecular Weight389.40 g/mol
Exact Mass389.15
IUPAC Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
SMILESCOc1ccc(C[NH+](C)CC(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1F
InChIInChI=1S/C20H21FN2O5/c1-12(24)14-7-18-19(28-11-27-18)8-16(14)22-20(25)10-23(2)9-13-4-5-17(26-3)15(21)6-13/h4-8H,9-11H2,1-3H3,(H,22,25)/p+1
InChIKeyITIXRMYBMJESMM-UHFFFAOYSA-O
XLogP1.42
TPSA78.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

[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]-[(4-chlorophenyl)methyl]-methylazanium
CID 9040849
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 8799081
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9432682
(3-fluoro-4-methoxyphenyl)methyl-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methylazanium
CID 9431684
[2-(2,4-dimethylanilino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9264991
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 2698891
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium
CID 9045973
[2-(2-cyanoanilino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9431380
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2,5-dimethoxyphenyl)acetamide
CID 146380030
(3-fluoro-4-methoxyphenyl)methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9291603
[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9432073

Frequently Asked Questions

What is the IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium?
The IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium (CID 9432710) is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium?
The canonical SMILES for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium is COc1ccc(C[NH+](C)CC(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1F.
What is the InChIKey of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium?
The InChIKey is ITIXRMYBMJESMM-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21FN2O5/c1-12(24)14-7-18-19(28-11-27-18)8-16(14)22-20(25)10-23(2)9-13-4-5-17(26-3)15(21)6-13/h4-8H,9-11H2,1-3H3,(H,22,25)/p+1.
What are the key properties of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium?
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium has a molecular weight of 389.40 g/mol, XLogP of 1.42, 7 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]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 9432710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).