[2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium

C17H18Cl3N2O+ — CID 9254039

IUPAC[2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium
SMILESCc1ccc(NC(=O)C[NH2+][C@H](C)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C17H17Cl3N2O/c1-10-3-6-16(15(20)7-10)22-17(23)9-21-11(2)13-5-4-12(18)8-14(13)19/h3-8,11,21H,9H2,1-2H3,(H,22,23)/p+1/t11-/m1/s1
InChIKeyWCXMUQLDILYUGE-LLVKDONJSA-O
MW372.70 g/mol
LogP4.22
Rot. Bonds5

About [2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium

[2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium (PubChem CID 9254039) has the molecular formula C17H18Cl3N2O+ and a molecular weight of 372.70 g/mol. Its IUPAC name is [2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium.

Molecular Properties

Compound Name[2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium
PubChem CID9254039
Molecular FormulaC17H18Cl3N2O+
Molecular Weight372.70 g/mol
Exact Mass371.05
IUPAC Name[2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium
SMILESCc1ccc(NC(=O)C[NH2+][C@H](C)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C17H17Cl3N2O/c1-10-3-6-16(15(20)7-10)22-17(23)9-21-11(2)13-5-4-12(18)8-14(13)19/h3-8,11,21H,9H2,1-2H3,(H,22,23)/p+1/t11-/m1/s1
InChIKeyWCXMUQLDILYUGE-LLVKDONJSA-O
XLogP4.22
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.70
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 9335785
[(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-(2-methylanilino)-2-oxoethyl]azanium
CID 9253961
[(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]azanium
CID 9253853
[2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
CID 9397137
[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]azanium
CID 9377834
[(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9254131
[2-(2,4-dichloroanilino)-2-oxoethyl]-[(1R)-1-naphthalen-1-ylethyl]azanium
CID 9397333
[(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]azanium
CID 9253655
[(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]azanium
CID 9041050
[(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 9254285
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[(1S)-1-(2,4-dichlorophenyl)ethyl]azanium
CID 9253769
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium
CID 9253909

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium?
The IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium (CID 9254039) is [2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium.
What is the SMILES notation for [2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium?
The canonical SMILES for [2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium is Cc1ccc(NC(=O)C[NH2+][C@H](C)c2ccc(Cl)cc2Cl)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium?
The InChIKey is WCXMUQLDILYUGE-LLVKDONJSA-O. The full InChI is InChI=1S/C17H17Cl3N2O/c1-10-3-6-16(15(20)7-10)22-17(23)9-21-11(2)13-5-4-12(18)8-14(13)19/h3-8,11,21H,9H2,1-2H3,(H,22,23)/p+1/t11-/m1/s1.
What are the key properties of [2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium?
[2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium has a molecular weight of 372.70 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium is sourced from PubChem (CID 9254039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).