[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium

C21H25F3N3O2+ — CID 9043120

IUPAC[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
SMILESCc1ccc(CN(C)C(=O)C[NH+](C)CC(=O)Nc2ccc(F)c(F)c2F)c(C)c1
InChIInChI=1S/C21H24F3N3O2/c1-13-5-6-15(14(2)9-13)10-27(4)19(29)12-26(3)11-18(28)25-17-8-7-16(22)20(23)21(17)24/h5-9H,10-12H2,1-4H3,(H,25,28)/p+1
InChIKeyXHLABFFPVPNMJU-UHFFFAOYSA-O
MW408.44 g/mol
LogP1.83
Rot. Bonds7

About [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium

[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium (PubChem CID 9043120) has the molecular formula C21H25F3N3O2+ and a molecular weight of 408.44 g/mol. Its IUPAC name is [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium.

Molecular Properties

Compound Name[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
PubChem CID9043120
Molecular FormulaC21H25F3N3O2+
Molecular Weight408.44 g/mol
Exact Mass408.19
IUPAC Name[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
SMILESCc1ccc(CN(C)C(=O)C[NH+](C)CC(=O)Nc2ccc(F)c(F)c2F)c(C)c1
InChIInChI=1S/C21H24F3N3O2/c1-13-5-6-15(14(2)9-13)10-27(4)19(29)12-26(3)11-18(28)25-17-8-7-16(22)20(23)21(17)24/h5-9H,10-12H2,1-4H3,(H,25,28)/p+1
InChIKeyXHLABFFPVPNMJU-UHFFFAOYSA-O
XLogP1.83
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 9043121
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 2657991
[2-(2,5-difluoroanilino)-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium
CID 9045612
[2-(3,4-difluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197775
[2-(diethylamino)-2-oxoethyl]-[2-(2,4-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8692228
(2,4-dimethylphenyl)methyl-[2-(2-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9045473
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 8550105
N,2,5-trimethyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide
CID 2450403
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]azanium
CID 9287627
N-[(2,4-dimethylphenyl)methyl]-2,3-difluoro-N-methylbenzamide
CID 62648755
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197933
[2-(3-ethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197881

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The IUPAC name of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium (CID 9043120) is [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium.
What is the SMILES notation for [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The canonical SMILES for [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium is Cc1ccc(CN(C)C(=O)C[NH+](C)CC(=O)Nc2ccc(F)c(F)c2F)c(C)c1.
What is the InChIKey of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The InChIKey is XHLABFFPVPNMJU-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24F3N3O2/c1-13-5-6-15(14(2)9-13)10-27(4)19(29)12-26(3)11-18(28)25-17-8-7-16(22)20(23)21(17)24/h5-9H,10-12H2,1-4H3,(H,25,28)/p+1.
What are the key properties of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium has a molecular weight of 408.44 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium is sourced from PubChem (CID 9043120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).