[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-(3,5-dimethylanilino)-2-oxoethyl]-methylazanium

C20H25BrN3O2+ — CID 9303422

IUPAC[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-(3,5-dimethylanilino)-2-oxoethyl]-methylazanium
SMILESCc1cc(C)cc(NC(=O)C[NH+](C)CC(=O)Nc2ccc(Br)cc2C)c1
InChIInChI=1S/C20H24BrN3O2/c1-13-7-14(2)9-17(8-13)22-19(25)11-24(4)12-20(26)23-18-6-5-16(21)10-15(18)3/h5-10H,11-12H2,1-4H3,(H,22,25)(H,23,26)/p+1
InChIKeyRUTVKCMELUYDDV-UHFFFAOYSA-O
MW419.34 g/mol
LogP2.47
Rot. Bonds6

About [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-(3,5-dimethylanilino)-2-oxoethyl]-methylazanium

[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-(3,5-dimethylanilino)-2-oxoethyl]-methylazanium (PubChem CID 9303422) has the molecular formula C20H25BrN3O2+ and a molecular weight of 419.34 g/mol. Its IUPAC name is [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-(3,5-dimethylanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-(3,5-dimethylanilino)-2-oxoethyl]-methylazanium
PubChem CID9303422
Molecular FormulaC20H25BrN3O2+
Molecular Weight419.34 g/mol
Exact Mass418.11
IUPAC Name[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-(3,5-dimethylanilino)-2-oxoethyl]-methylazanium
SMILESCc1cc(C)cc(NC(=O)C[NH+](C)CC(=O)Nc2ccc(Br)cc2C)c1
InChIInChI=1S/C20H24BrN3O2/c1-13-7-14(2)9-17(8-13)22-19(25)11-24(4)12-20(26)23-18-6-5-16(21)10-15(18)3/h5-10H,11-12H2,1-4H3,(H,22,25)(H,23,26)/p+1
InChIKeyRUTVKCMELUYDDV-UHFFFAOYSA-O
XLogP2.47
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-(3,5-dimethylanilino)-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9303392
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methyl-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]azanium
CID 8790611
2-acetamidoethyl-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylazanium
CID 8790467
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
CID 9303287
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methyl-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]azanium
CID 9303266
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-[butyl(methyl)amino]-2-oxoethyl]-methylazanium
CID 8790463
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium
CID 9332722
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(2S)-2-hydroxy-2-phenylethyl]-methylazanium
CID 9248120
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-methylazanium
CID 9038482
[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9024560
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 8552071
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4-methoxycarbonylphenyl)methyl]-methylazanium
CID 9303377

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-(3,5-dimethylanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-(3,5-dimethylanilino)-2-oxoethyl]-methylazanium (CID 9303422) is [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-(3,5-dimethylanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-(3,5-dimethylanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-(3,5-dimethylanilino)-2-oxoethyl]-methylazanium is Cc1cc(C)cc(NC(=O)C[NH+](C)CC(=O)Nc2ccc(Br)cc2C)c1.
What is the InChIKey of [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-(3,5-dimethylanilino)-2-oxoethyl]-methylazanium?
The InChIKey is RUTVKCMELUYDDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24BrN3O2/c1-13-7-14(2)9-17(8-13)22-19(25)11-24(4)12-20(26)23-18-6-5-16(21)10-15(18)3/h5-10H,11-12H2,1-4H3,(H,22,25)(H,23,26)/p+1.
What are the key properties of [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-(3,5-dimethylanilino)-2-oxoethyl]-methylazanium?
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-(3,5-dimethylanilino)-2-oxoethyl]-methylazanium has a molecular weight of 419.34 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-(3,5-dimethylanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9303422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).