[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium

C20H26BrN2O2+ — CID 9001171

IUPAC[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
SMILESCOc1ccc([C@H](C)[NH2+]CC(=O)Nc2c(C)cc(C)cc2C)cc1Br
InChIInChI=1S/C20H25BrN2O2/c1-12-8-13(2)20(14(3)9-12)23-19(24)11-22-15(4)16-6-7-18(25-5)17(21)10-16/h6-10,15,22H,11H2,1-5H3,(H,23,24)/p+1/t15-/m0/s1
InChIKeyFQALCHUKIUVYIW-HNNXBMFYSA-O
MW406.34 g/mol
LogP3.65
Rot. Bonds6

About [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium

[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium (PubChem CID 9001171) has the molecular formula C20H26BrN2O2+ and a molecular weight of 406.34 g/mol. Its IUPAC name is [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
PubChem CID9001171
Molecular FormulaC20H26BrN2O2+
Molecular Weight406.34 g/mol
Exact Mass405.12
IUPAC Name[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
SMILESCOc1ccc([C@H](C)[NH2+]CC(=O)Nc2c(C)cc(C)cc2C)cc1Br
InChIInChI=1S/C20H25BrN2O2/c1-12-8-13(2)20(14(3)9-12)23-19(24)11-22-15(4)16-6-7-18(25-5)17(21)10-16/h6-10,15,22H,11H2,1-5H3,(H,23,24)/p+1/t15-/m0/s1
InChIKeyFQALCHUKIUVYIW-HNNXBMFYSA-O
XLogP3.65
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.34
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,4-dimethylanilino)-2-oxoethyl]azanium
CID 9001137
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium
CID 9001005
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]azanium
CID 9001162
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(4-methoxyanilino)-2-oxoethyl]azanium
CID 9001081
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(4-ethylanilino)-2-oxoethyl]azanium
CID 9000991
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,5-difluoroanilino)-2-oxoethyl]azanium
CID 9001304
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3-chloro-2-methylanilino)-2-oxoethyl]azanium
CID 9000998
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]azanium
CID 9001761
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 9001740
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]azanium
CID 9001662
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 9001247
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]azanium
CID 9001563

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
The IUPAC name of [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium (CID 9001171) is [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium.
What is the SMILES notation for [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
The canonical SMILES for [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium is COc1ccc([C@H](C)[NH2+]CC(=O)Nc2c(C)cc(C)cc2C)cc1Br.
What is the InChIKey of [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
The InChIKey is FQALCHUKIUVYIW-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H25BrN2O2/c1-12-8-13(2)20(14(3)9-12)23-19(24)11-22-15(4)16-6-7-18(25-5)17(21)10-16/h6-10,15,22H,11H2,1-5H3,(H,23,24)/p+1/t15-/m0/s1.
What are the key properties of [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium has a molecular weight of 406.34 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium is sourced from PubChem (CID 9001171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).