[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium

C18H20ClFN3O3+ — CID 9166865

IUPAC[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
SMILESCOc1cccc(NC(=O)C[NH+](C)CC(=O)Nc2ccc(Cl)cc2F)c1
InChIInChI=1S/C18H19ClFN3O3/c1-23(10-17(24)21-13-4-3-5-14(9-13)26-2)11-18(25)22-16-7-6-12(19)8-15(16)20/h3-9H,10-11H2,1-2H3,(H,21,24)(H,22,25)/p+1
InChIKeyJAHURPUPCKFCDT-UHFFFAOYSA-O
MW380.83 g/mol
LogP1.58
Rot. Bonds7

About [2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium (PubChem CID 9166865) has the molecular formula C18H20ClFN3O3+ and a molecular weight of 380.83 g/mol. Its IUPAC name is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
PubChem CID9166865
Molecular FormulaC18H20ClFN3O3+
Molecular Weight380.83 g/mol
Exact Mass380.12
IUPAC Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
SMILESCOc1cccc(NC(=O)C[NH+](C)CC(=O)Nc2ccc(Cl)cc2F)c1
InChIInChI=1S/C18H19ClFN3O3/c1-23(10-17(24)21-13-4-3-5-14(9-13)26-2)11-18(25)22-16-7-6-12(19)8-15(16)20/h3-9H,10-11H2,1-2H3,(H,21,24)(H,22,25)/p+1
InChIKeyJAHURPUPCKFCDT-UHFFFAOYSA-O
XLogP1.58
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250684
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-ethyl-[2-(3-methoxyanilino)-2-oxoethyl]azanium
CID 9025808
(2,4-dichlorophenyl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9196917
[2-(2,4-difluoroanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 2658603
(5-chloro-2-methoxyphenyl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8556790
(2-chloro-6-fluorophenyl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9197236
2-(4-chloro-2-fluorophenyl)-N-(3-methoxyphenyl)acetamide
CID 56920149
[2-(2-bromoanilino)-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9252639
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16539004
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8554816
[2-(tert-butylamino)-2-oxoethyl]-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methylazanium
CID 8766648
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 8792849

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium (CID 9166865) is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium is COc1cccc(NC(=O)C[NH+](C)CC(=O)Nc2ccc(Cl)cc2F)c1.
What is the InChIKey of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium?
The InChIKey is JAHURPUPCKFCDT-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19ClFN3O3/c1-23(10-17(24)21-13-4-3-5-14(9-13)26-2)11-18(25)22-16-7-6-12(19)8-15(16)20/h3-9H,10-11H2,1-2H3,(H,21,24)(H,22,25)/p+1.
What are the key properties of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium?
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium has a molecular weight of 380.83 g/mol, XLogP of 1.58, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9166865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).