[2-(tert-butylamino)-2-oxoethyl]-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methylazanium

C15H22ClFN3O2+ — CID 8766648

IUPAC[2-(tert-butylamino)-2-oxoethyl]-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccc(Cl)cc1F)CC(=O)NC(C)(C)C
InChIInChI=1S/C15H21ClFN3O2/c1-15(2,3)19-14(22)9-20(4)8-13(21)18-12-6-5-10(16)7-11(12)17/h5-7H,8-9H2,1-4H3,(H,18,21)(H,19,22)/p+1
InChIKeyLLDLHGBBFOCVJS-UHFFFAOYSA-O
MW330.81 g/mol
LogP0.85
Rot. Bonds5

About [2-(tert-butylamino)-2-oxoethyl]-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methylazanium

[2-(tert-butylamino)-2-oxoethyl]-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methylazanium (PubChem CID 8766648) has the molecular formula C15H22ClFN3O2+ and a molecular weight of 330.81 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl]-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl]-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methylazanium
PubChem CID8766648
Molecular FormulaC15H22ClFN3O2+
Molecular Weight330.81 g/mol
Exact Mass330.14
IUPAC Name[2-(tert-butylamino)-2-oxoethyl]-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccc(Cl)cc1F)CC(=O)NC(C)(C)C
InChIInChI=1S/C15H21ClFN3O2/c1-15(2,3)19-14(22)9-20(4)8-13(21)18-12-6-5-10(16)7-11(12)17/h5-7H,8-9H2,1-4H3,(H,18,21)(H,19,22)/p+1
InChIKeyLLDLHGBBFOCVJS-UHFFFAOYSA-O
XLogP0.85
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.81
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250684
[2-(tert-butylamino)-2-oxoethyl]-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]-methylazanium
CID 8767029
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9166865
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 9131120
[2-(tert-butylamino)-2-oxoethyl]-methyl-[2-(2-methylanilino)-2-oxoethyl]azanium
CID 8756671
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylazanium
CID 8780418
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
CID 9168147
2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(5-chloro-2-fluorophenyl)acetamide
CID 8768024
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9287746
[2-(tert-butylamino)-2-oxoethyl]-[2-(2,5-dichlorophenyl)sulfonylethyl]-methylazanium
CID 8767670
[2-(2,4-difluoroanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 2658603
[2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium
CID 8711982

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl]-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl]-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methylazanium (CID 8766648) is [2-(tert-butylamino)-2-oxoethyl]-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl]-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl]-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methylazanium is C[NH+](CC(=O)Nc1ccc(Cl)cc1F)CC(=O)NC(C)(C)C.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl]-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is LLDLHGBBFOCVJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21ClFN3O2/c1-15(2,3)19-14(22)9-20(4)8-13(21)18-12-6-5-10(16)7-11(12)17/h5-7H,8-9H2,1-4H3,(H,18,21)(H,19,22)/p+1.
What are the key properties of [2-(tert-butylamino)-2-oxoethyl]-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methylazanium?
[2-(tert-butylamino)-2-oxoethyl]-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 330.81 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl]-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8766648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).