[2-(2,5-difluoroanilino)-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium

C18H21F2N2O+ — CID 9045612

IUPAC[2-(2,5-difluoroanilino)-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium
SMILESCc1ccc(C[NH+](C)CC(=O)Nc2cc(F)ccc2F)c(C)c1
InChIInChI=1S/C18H20F2N2O/c1-12-4-5-14(13(2)8-12)10-22(3)11-18(23)21-17-9-15(19)6-7-16(17)20/h4-9H,10-11H2,1-3H3,(H,21,23)/p+1
InChIKeyZXLHAKVGMWCPHB-UHFFFAOYSA-O
MW319.38 g/mol
LogP2.24
Rot. Bonds5

About [2-(2,5-difluoroanilino)-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium

[2-(2,5-difluoroanilino)-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium (PubChem CID 9045612) has the molecular formula C18H21F2N2O+ and a molecular weight of 319.38 g/mol. Its IUPAC name is [2-(2,5-difluoroanilino)-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-(2,5-difluoroanilino)-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium
PubChem CID9045612
Molecular FormulaC18H21F2N2O+
Molecular Weight319.38 g/mol
Exact Mass319.16
IUPAC Name[2-(2,5-difluoroanilino)-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium
SMILESCc1ccc(C[NH+](C)CC(=O)Nc2cc(F)ccc2F)c(C)c1
InChIInChI=1S/C18H20F2N2O/c1-12-4-5-14(13(2)8-12)10-22(3)11-18(23)21-17-9-15(19)6-7-16(17)20/h4-9H,10-11H2,1-3H3,(H,21,23)/p+1
InChIKeyZXLHAKVGMWCPHB-UHFFFAOYSA-O
XLogP2.24
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(2,4-dimethylphenyl)methyl-[2-(2-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9045473
[2-(2,6-dimethylanilino)-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium
CID 9045226
[2-(2,5-difluoroanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9199222
[2-(2,5-difluoroanilino)-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium
CID 8712228
(2,4-dimethylphenyl)methyl-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium
CID 8695667
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium
CID 9045973
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium
CID 9045154
[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9025268
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9043120
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9024780
[2-(5-chloro-2-methylanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]-methylazanium
CID 9034874
[2-(4-chloro-2-methylanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]-methylazanium
CID 9035345

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium?
The IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium (CID 9045612) is [2-(2,5-difluoroanilino)-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium.
What is the SMILES notation for [2-(2,5-difluoroanilino)-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium?
The canonical SMILES for [2-(2,5-difluoroanilino)-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium is Cc1ccc(C[NH+](C)CC(=O)Nc2cc(F)ccc2F)c(C)c1.
What is the InChIKey of [2-(2,5-difluoroanilino)-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium?
The InChIKey is ZXLHAKVGMWCPHB-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20F2N2O/c1-12-4-5-14(13(2)8-12)10-22(3)11-18(23)21-17-9-15(19)6-7-16(17)20/h4-9H,10-11H2,1-3H3,(H,21,23)/p+1.
What are the key properties of [2-(2,5-difluoroanilino)-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium?
[2-(2,5-difluoroanilino)-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium has a molecular weight of 319.38 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluoroanilino)-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium is sourced from PubChem (CID 9045612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).