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

C19H21F3N3O2+ — CID 9197881

IUPAC[2-(3-ethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
SMILESCCc1cccc(NC(=O)C[NH+](C)CC(=O)Nc2ccc(F)c(F)c2F)c1
InChIInChI=1S/C19H20F3N3O2/c1-3-12-5-4-6-13(9-12)23-16(26)10-25(2)11-17(27)24-15-8-7-14(20)18(21)19(15)22/h4-9H,3,10-11H2,1-2H3,(H,23,26)(H,24,27)/p+1
InChIKeyYBRREKCHNRJUPL-UHFFFAOYSA-O
MW380.39 g/mol
LogP1.76
Rot. Bonds7

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

[2-(3-ethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium (PubChem CID 9197881) has the molecular formula C19H21F3N3O2+ and a molecular weight of 380.39 g/mol. Its IUPAC name is [2-(3-ethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium.

Molecular Properties

Compound Name[2-(3-ethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
PubChem CID9197881
Molecular FormulaC19H21F3N3O2+
Molecular Weight380.39 g/mol
Exact Mass380.16
IUPAC Name[2-(3-ethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
SMILESCCc1cccc(NC(=O)C[NH+](C)CC(=O)Nc2ccc(F)c(F)c2F)c1
InChIInChI=1S/C19H20F3N3O2/c1-3-12-5-4-6-13(9-12)23-16(26)10-25(2)11-17(27)24-15-8-7-14(20)18(21)19(15)22/h4-9H,3,10-11H2,1-2H3,(H,23,26)(H,24,27)/p+1
InChIKeyYBRREKCHNRJUPL-UHFFFAOYSA-O
XLogP1.76
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-acetylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197745
[2-(3,4-difluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197775
2-[[2-(3-ethylanilino)-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 9197882
2-[[2-(3-ethylanilino)-2-oxoethyl]-propylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 27104051
2-[[amino-(3-ethylanilino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111028356
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 2657991
[2-(2,4-difluoroanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 2658603
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250684
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197681
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197933
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197762
(4-ethylphenyl)methyl-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 8908190

Frequently Asked Questions

What is the IUPAC name of [2-(3-ethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The IUPAC name of [2-(3-ethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium (CID 9197881) is [2-(3-ethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium.
What is the SMILES notation for [2-(3-ethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The canonical SMILES for [2-(3-ethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium is CCc1cccc(NC(=O)C[NH+](C)CC(=O)Nc2ccc(F)c(F)c2F)c1.
What is the InChIKey of [2-(3-ethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The InChIKey is YBRREKCHNRJUPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20F3N3O2/c1-3-12-5-4-6-13(9-12)23-16(26)10-25(2)11-17(27)24-15-8-7-14(20)18(21)19(15)22/h4-9H,3,10-11H2,1-2H3,(H,23,26)(H,24,27)/p+1.
What are the key properties of [2-(3-ethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
[2-(3-ethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium has a molecular weight of 380.39 g/mol, XLogP of 1.76, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium is sourced from PubChem (CID 9197881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).