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

C18H21BrClN2O2+ — CID 9000998

IUPAC[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3-chloro-2-methylanilino)-2-oxoethyl]azanium
SMILESCOc1ccc([C@@H](C)[NH2+]CC(=O)Nc2cccc(Cl)c2C)cc1Br
InChIInChI=1S/C18H20BrClN2O2/c1-11-15(20)5-4-6-16(11)22-18(23)10-21-12(2)13-7-8-17(24-3)14(19)9-13/h4-9,12,21H,10H2,1-3H3,(H,22,23)/p+1/t12-/m1/s1
InChIKeyUYXISJNHIXARSX-GFCCVEGCSA-O
MW412.74 g/mol
LogP3.68
Rot. Bonds6

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

[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3-chloro-2-methylanilino)-2-oxoethyl]azanium (PubChem CID 9000998) has the molecular formula C18H21BrClN2O2+ and a molecular weight of 412.74 g/mol. Its IUPAC name is [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3-chloro-2-methylanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3-chloro-2-methylanilino)-2-oxoethyl]azanium
PubChem CID9000998
Molecular FormulaC18H21BrClN2O2+
Molecular Weight412.74 g/mol
Exact Mass411.05
IUPAC Name[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3-chloro-2-methylanilino)-2-oxoethyl]azanium
SMILESCOc1ccc([C@@H](C)[NH2+]CC(=O)Nc2cccc(Cl)c2C)cc1Br
InChIInChI=1S/C18H20BrClN2O2/c1-11-15(20)5-4-6-16(11)22-18(23)10-21-12(2)13-7-8-17(24-3)14(19)9-13/h4-9,12,21H,10H2,1-3H3,(H,22,23)/p+1/t12-/m1/s1
InChIKeyUYXISJNHIXARSX-GFCCVEGCSA-O
XLogP3.68
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.74
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3-chloro-2-methylanilino)-2-oxoethyl]azanium with MolForge

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Related Compounds

[(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-nitroanilino)-2-oxoethyl]azanium
CID 9001247
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,5-difluoroanilino)-2-oxoethyl]azanium
CID 9001304
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9001171
[(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-[4-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 9001740
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]azanium
CID 9001761
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
CID 9031965
[(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 [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3-chloro-2-methylanilino)-2-oxoethyl]azanium?
The IUPAC name of [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3-chloro-2-methylanilino)-2-oxoethyl]azanium (CID 9000998) is [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3-chloro-2-methylanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3-chloro-2-methylanilino)-2-oxoethyl]azanium?
The canonical SMILES for [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3-chloro-2-methylanilino)-2-oxoethyl]azanium is COc1ccc([C@@H](C)[NH2+]CC(=O)Nc2cccc(Cl)c2C)cc1Br.
What is the InChIKey of [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3-chloro-2-methylanilino)-2-oxoethyl]azanium?
The InChIKey is UYXISJNHIXARSX-GFCCVEGCSA-O. The full InChI is InChI=1S/C18H20BrClN2O2/c1-11-15(20)5-4-6-16(11)22-18(23)10-21-12(2)13-7-8-17(24-3)14(19)9-13/h4-9,12,21H,10H2,1-3H3,(H,22,23)/p+1/t12-/m1/s1.
What are the key properties of [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3-chloro-2-methylanilino)-2-oxoethyl]azanium?
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3-chloro-2-methylanilino)-2-oxoethyl]azanium has a molecular weight of 412.74 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3-chloro-2-methylanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 9000998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).