[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(4-methoxyanilino)-2-oxoethyl]azanium

C18H22BrN2O3+ — CID 9001081

IUPAC[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(4-methoxyanilino)-2-oxoethyl]azanium
SMILESCOc1ccc(NC(=O)C[NH2+][C@H](C)c2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C18H21BrN2O3/c1-12(13-4-9-17(24-3)16(19)10-13)20-11-18(22)21-14-5-7-15(23-2)8-6-14/h4-10,12,20H,11H2,1-3H3,(H,21,22)/p+1/t12-/m1/s1
InChIKeyQGGSKZOWMBFQII-GFCCVEGCSA-O
MW394.29 g/mol
LogP2.73
Rot. Bonds7

About [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(4-methoxyanilino)-2-oxoethyl]azanium

[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(4-methoxyanilino)-2-oxoethyl]azanium (PubChem CID 9001081) has the molecular formula C18H22BrN2O3+ and a molecular weight of 394.29 g/mol. Its IUPAC name is [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(4-methoxyanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(4-methoxyanilino)-2-oxoethyl]azanium
PubChem CID9001081
Molecular FormulaC18H22BrN2O3+
Molecular Weight394.29 g/mol
Exact Mass393.08
IUPAC Name[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(4-methoxyanilino)-2-oxoethyl]azanium
SMILESCOc1ccc(NC(=O)C[NH2+][C@H](C)c2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C18H21BrN2O3/c1-12(13-4-9-17(24-3)16(19)10-13)20-11-18(22)21-14-5-7-15(23-2)8-6-14/h4-10,12,20H,11H2,1-3H3,(H,21,22)/p+1/t12-/m1/s1
InChIKeyQGGSKZOWMBFQII-GFCCVEGCSA-O
XLogP2.73
TPSA64.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(4-ethylanilino)-2-oxoethyl]azanium
CID 9000991
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium
CID 9001005
[(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
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9001171
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,4-dimethylanilino)-2-oxoethyl]azanium
CID 9001137
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,5-difluoroanilino)-2-oxoethyl]azanium
CID 9001304
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]azanium
CID 9001563
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]azanium
CID 9001565
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]azanium
CID 9001450
[(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-methyl-6-propan-2-ylanilino)-2-oxoethyl]azanium
CID 9001162

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(4-methoxyanilino)-2-oxoethyl]azanium?
The IUPAC name of [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(4-methoxyanilino)-2-oxoethyl]azanium (CID 9001081) is [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(4-methoxyanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(4-methoxyanilino)-2-oxoethyl]azanium?
The canonical SMILES for [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(4-methoxyanilino)-2-oxoethyl]azanium is COc1ccc(NC(=O)C[NH2+][C@H](C)c2ccc(OC)c(Br)c2)cc1.
What is the InChIKey of [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(4-methoxyanilino)-2-oxoethyl]azanium?
The InChIKey is QGGSKZOWMBFQII-GFCCVEGCSA-O. The full InChI is InChI=1S/C18H21BrN2O3/c1-12(13-4-9-17(24-3)16(19)10-13)20-11-18(22)21-14-5-7-15(23-2)8-6-14/h4-10,12,20H,11H2,1-3H3,(H,21,22)/p+1/t12-/m1/s1.
What are the key properties of [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(4-methoxyanilino)-2-oxoethyl]azanium?
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(4-methoxyanilino)-2-oxoethyl]azanium has a molecular weight of 394.29 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(4-methoxyanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 9001081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).