[2-(2-bromo-4-methylanilino)-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium

C18H20BrClN3O2+ — CID 2699212

IUPAC[2-(2-bromo-4-methylanilino)-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
SMILESCc1ccc(NC(=O)C[NH+](C)CC(=O)Nc2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C18H19BrClN3O2/c1-12-3-8-16(15(19)9-12)22-18(25)11-23(2)10-17(24)21-14-6-4-13(20)5-7-14/h3-9H,10-11H2,1-2H3,(H,21,24)(H,22,25)/p+1
InChIKeyPQYHJTFRLXQHNL-UHFFFAOYSA-O
MW425.73 g/mol
LogP2.50
Rot. Bonds6

About [2-(2-bromo-4-methylanilino)-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium

[2-(2-bromo-4-methylanilino)-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium (PubChem CID 2699212) has the molecular formula C18H20BrClN3O2+ and a molecular weight of 425.73 g/mol. Its IUPAC name is [2-(2-bromo-4-methylanilino)-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(2-bromo-4-methylanilino)-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
PubChem CID2699212
Molecular FormulaC18H20BrClN3O2+
Molecular Weight425.73 g/mol
Exact Mass424.04
IUPAC Name[2-(2-bromo-4-methylanilino)-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
SMILESCc1ccc(NC(=O)C[NH+](C)CC(=O)Nc2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C18H19BrClN3O2/c1-12-3-8-16(15(19)9-12)22-18(25)11-23(2)10-17(24)21-14-6-4-13(20)5-7-14/h3-9H,10-11H2,1-2H3,(H,21,24)(H,22,25)/p+1
InChIKeyPQYHJTFRLXQHNL-UHFFFAOYSA-O
XLogP2.50
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.73
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [2-(2-bromo-4-methylanilino)-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[2-(2-bromo-4-methylanilino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9287995
N'-(2-bromo-4-methylphenyl)-N-(4-chloro-2-methylphenyl)propanediamide
CID 108955213
N-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-2-(4-chlorophenyl)acetamide
CID 113000562
methyl-[2-(3-methylanilino)-2-oxoethyl]-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8007094
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 2698061
methyl-[2-(4-methylanilino)-2-oxoethyl]-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]azanium
CID 8729190
N-(2-bromo-4-methylphenyl)-N'-(5-chloro-2-methylphenyl)propanediamide
CID 108955160
N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655
[2-(2-bromoanilino)-2-oxoethyl]-[2-(3-chloroanilino)-2-oxoethyl]-methylazanium
CID 9252675
[2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-(4-methylphenoxy)ethyl]azanium
CID 9166416
[2-(4-chloroanilino)-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 9040057
[2-(2-bromo-4-methylanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8761613

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium (CID 2699212) is [2-(2-bromo-4-methylanilino)-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(2-bromo-4-methylanilino)-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(2-bromo-4-methylanilino)-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium is Cc1ccc(NC(=O)C[NH+](C)CC(=O)Nc2ccc(Cl)cc2)c(Br)c1.
What is the InChIKey of [2-(2-bromo-4-methylanilino)-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is PQYHJTFRLXQHNL-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19BrClN3O2/c1-12-3-8-16(15(19)9-12)22-18(25)11-23(2)10-17(24)21-14-6-4-13(20)5-7-14/h3-9H,10-11H2,1-2H3,(H,21,24)(H,22,25)/p+1.
What are the key properties of [2-(2-bromo-4-methylanilino)-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium?
[2-(2-bromo-4-methylanilino)-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 425.73 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-methylanilino)-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 2699212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).