[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(2S)-2-hydroxy-2-phenylethyl]-methylazanium

C18H22BrN2O2+ — CID 9248120

IUPAC[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(2S)-2-hydroxy-2-phenylethyl]-methylazanium
SMILESCc1cc(Br)ccc1NC(=O)C[NH+](C)C[C@@H](O)c1ccccc1
InChIInChI=1S/C18H21BrN2O2/c1-13-10-15(19)8-9-16(13)20-18(23)12-21(2)11-17(22)14-6-4-3-5-7-14/h3-10,17,22H,11-12H2,1-2H3,(H,20,23)/p+1/t17-/m1/s1
InChIKeyIUZXAQSWJAXEIT-QGZVFWFLSA-O
MW378.29 g/mol
LogP1.94
Rot. Bonds6

About [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(2S)-2-hydroxy-2-phenylethyl]-methylazanium

[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(2S)-2-hydroxy-2-phenylethyl]-methylazanium (PubChem CID 9248120) has the molecular formula C18H22BrN2O2+ and a molecular weight of 378.29 g/mol. Its IUPAC name is [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(2S)-2-hydroxy-2-phenylethyl]-methylazanium.

Molecular Properties

Compound Name[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(2S)-2-hydroxy-2-phenylethyl]-methylazanium
PubChem CID9248120
Molecular FormulaC18H22BrN2O2+
Molecular Weight378.29 g/mol
Exact Mass377.09
IUPAC Name[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(2S)-2-hydroxy-2-phenylethyl]-methylazanium
SMILESCc1cc(Br)ccc1NC(=O)C[NH+](C)C[C@@H](O)c1ccccc1
InChIInChI=1S/C18H21BrN2O2/c1-13-10-15(19)8-9-16(13)20-18(23)12-21(2)11-17(22)14-6-4-3-5-7-14/h3-10,17,22H,11-12H2,1-2H3,(H,20,23)/p+1/t17-/m1/s1
InChIKeyIUZXAQSWJAXEIT-QGZVFWFLSA-O
XLogP1.94
TPSA53.77 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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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]-[2-(3,5-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9303422
2-acetamidoethyl-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylazanium
CID 8790467
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium
CID 9332722
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
CID 9303287
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(2R)-2-hydroxy-2-phenylethyl]-methylazanium
CID 9248126
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methyl-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]azanium
CID 8790611
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methyl-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]azanium
CID 9303229
[(2S)-2-hydroxy-2-phenylethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9248212
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-methylazanium
CID 9038482
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methyl-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]azanium
CID 9303266
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 8552071

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(2S)-2-hydroxy-2-phenylethyl]-methylazanium?
The IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(2S)-2-hydroxy-2-phenylethyl]-methylazanium (CID 9248120) is [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(2S)-2-hydroxy-2-phenylethyl]-methylazanium.
What is the SMILES notation for [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(2S)-2-hydroxy-2-phenylethyl]-methylazanium?
The canonical SMILES for [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(2S)-2-hydroxy-2-phenylethyl]-methylazanium is Cc1cc(Br)ccc1NC(=O)C[NH+](C)C[C@@H](O)c1ccccc1.
What is the InChIKey of [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(2S)-2-hydroxy-2-phenylethyl]-methylazanium?
The InChIKey is IUZXAQSWJAXEIT-QGZVFWFLSA-O. The full InChI is InChI=1S/C18H21BrN2O2/c1-13-10-15(19)8-9-16(13)20-18(23)12-21(2)11-17(22)14-6-4-3-5-7-14/h3-10,17,22H,11-12H2,1-2H3,(H,20,23)/p+1/t17-/m1/s1.
What are the key properties of [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(2S)-2-hydroxy-2-phenylethyl]-methylazanium?
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(2S)-2-hydroxy-2-phenylethyl]-methylazanium has a molecular weight of 378.29 g/mol, XLogP of 1.94, 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]-[(2S)-2-hydroxy-2-phenylethyl]-methylazanium is sourced from PubChem (CID 9248120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).