[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethyl-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]azanium

C21H26ClFN3O2+ — CID 8780465

IUPAC[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethyl-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]azanium
SMILESCC[NH+](CC(=O)NCCc1ccc(F)cc1)CC(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C21H25ClFN3O2/c1-3-26(14-21(28)25-19-12-17(22)7-4-15(19)2)13-20(27)24-11-10-16-5-8-18(23)9-6-16/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,24,27)(H,25,28)/p+1
InChIKeyBBEXFFGSTOJYAS-UHFFFAOYSA-O
MW406.91 g/mol
LogP1.99
Rot. Bonds9

About [2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethyl-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]azanium

[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethyl-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]azanium (PubChem CID 8780465) has the molecular formula C21H26ClFN3O2+ and a molecular weight of 406.91 g/mol. Its IUPAC name is [2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethyl-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethyl-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]azanium
PubChem CID8780465
Molecular FormulaC21H26ClFN3O2+
Molecular Weight406.91 g/mol
Exact Mass406.17
IUPAC Name[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethyl-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]azanium
SMILESCC[NH+](CC(=O)NCCc1ccc(F)cc1)CC(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C21H25ClFN3O2/c1-3-26(14-21(28)25-19-12-17(22)7-4-15(19)2)13-20(27)24-11-10-16-5-8-18(23)9-6-16/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,24,27)(H,25,28)/p+1
InChIKeyBBEXFFGSTOJYAS-UHFFFAOYSA-O
XLogP1.99
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-ethylazanium
CID 8780492
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylazanium
CID 8780418
[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethyl-[2-(3-methylbutylamino)-2-oxoethyl]azanium
CID 8791716
N-(5-chloro-2-methylphenyl)-2-(4-fluorophenyl)acetamide
CID 808427
[2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-ethylazanium
CID 8791833
[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethyl-[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl]azanium
CID 8791722
2-(4-chloro-2-methylanilino)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 37476152
[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 8780392
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylazanium
CID 8780428
[2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethylazanium
CID 11933392
N-(4-chloro-2-methylphenyl)-3-[2-(4-fluorophenyl)ethylamino]propanamide
CID 109025153
N-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)acetamide
CID 26516329

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethyl-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]azanium?
The IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethyl-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]azanium (CID 8780465) is [2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethyl-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]azanium.
What is the SMILES notation for [2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethyl-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]azanium?
The canonical SMILES for [2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethyl-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]azanium is CC[NH+](CC(=O)NCCc1ccc(F)cc1)CC(=O)Nc1cc(Cl)ccc1C.
What is the InChIKey of [2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethyl-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]azanium?
The InChIKey is BBEXFFGSTOJYAS-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25ClFN3O2/c1-3-26(14-21(28)25-19-12-17(22)7-4-15(19)2)13-20(27)24-11-10-16-5-8-18(23)9-6-16/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,24,27)(H,25,28)/p+1.
What are the key properties of [2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethyl-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]azanium?
[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethyl-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]azanium has a molecular weight of 406.91 g/mol, XLogP of 1.99, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethyl-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]azanium is sourced from PubChem (CID 8780465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).