[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium

C17H23F3N3O2+ — CID 8550105

IUPAC[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
SMILESC=C(C)CN(CC)C(=O)C[NH+](C)CC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C17H22F3N3O2/c1-5-23(8-11(2)3)15(25)10-22(4)9-14(24)21-13-7-6-12(18)16(19)17(13)20/h6-7H,2,5,8-10H2,1,3-4H3,(H,21,24)/p+1
InChIKeyMNAIJIVBJOZRAQ-UHFFFAOYSA-O
MW358.38 g/mol
LogP0.98
Rot. Bonds8

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

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium (PubChem CID 8550105) has the molecular formula C17H23F3N3O2+ and a molecular weight of 358.38 g/mol. Its IUPAC name is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium.

Molecular Properties

Compound Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
PubChem CID8550105
Molecular FormulaC17H23F3N3O2+
Molecular Weight358.38 g/mol
Exact Mass358.17
IUPAC Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
SMILESC=C(C)CN(CC)C(=O)C[NH+](C)CC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C17H22F3N3O2/c1-5-23(8-11(2)3)15(25)10-22(4)9-14(24)21-13-7-6-12(18)16(19)17(13)20/h6-7H,2,5,8-10H2,1,3-4H3,(H,21,24)/p+1
InChIKeyMNAIJIVBJOZRAQ-UHFFFAOYSA-O
XLogP0.98
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197933
[2-(3,4-difluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197775
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 2657991
[2-(3-acetylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197745
[2-(3-ethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197881
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197762
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9043120
[2-(diethylamino)-2-oxoethyl]-[2-(2,4-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8692228
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197681
[2-[[(2R,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 8550996
[(2S)-1-amino-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197525
(4,6-diamino-1,3,5-triazin-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9043075

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium (CID 8550105) is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium.
What is the SMILES notation for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The canonical SMILES for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium is C=C(C)CN(CC)C(=O)C[NH+](C)CC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The InChIKey is MNAIJIVBJOZRAQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H22F3N3O2/c1-5-23(8-11(2)3)15(25)10-22(4)9-14(24)21-13-7-6-12(18)16(19)17(13)20/h6-7H,2,5,8-10H2,1,3-4H3,(H,21,24)/p+1.
What are the key properties of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium has a molecular weight of 358.38 g/mol, XLogP of 0.98, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium is sourced from PubChem (CID 8550105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).