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

C17H19BrN3O4+ — CID 9001247

IUPAC[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium
SMILESCOc1ccc([C@@H](C)[NH2+]CC(=O)Nc2ccccc2[N+](=O)[O-])cc1Br
InChIInChI=1S/C17H18BrN3O4/c1-11(12-7-8-16(25-2)13(18)9-12)19-10-17(22)20-14-5-3-4-6-15(14)21(23)24/h3-9,11,19H,10H2,1-2H3,(H,20,22)/p+1/t11-/m1/s1
InChIKeyXMWXWTPFEHLCEW-LLVKDONJSA-O
MW409.26 g/mol
LogP2.63
Rot. Bonds7

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

[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium (PubChem CID 9001247) has the molecular formula C17H19BrN3O4+ and a molecular weight of 409.26 g/mol. Its IUPAC name is [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium
PubChem CID9001247
Molecular FormulaC17H19BrN3O4+
Molecular Weight409.26 g/mol
Exact Mass408.06
IUPAC Name[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium
SMILESCOc1ccc([C@@H](C)[NH2+]CC(=O)Nc2ccccc2[N+](=O)[O-])cc1Br
InChIInChI=1S/C17H18BrN3O4/c1-11(12-7-8-16(25-2)13(18)9-12)19-10-17(22)20-14-5-3-4-6-15(14)21(23)24/h3-9,11,19H,10H2,1-2H3,(H,20,22)/p+1/t11-/m1/s1
InChIKeyXMWXWTPFEHLCEW-LLVKDONJSA-O
XLogP2.63
TPSA98.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.26
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(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-(2,5-difluoroanilino)-2-oxoethyl]azanium
CID 9001304
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,4-dimethylanilino)-2-oxoethyl]azanium
CID 9001137
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(4-methoxyanilino)-2-oxoethyl]azanium
CID 9001081
[(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
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(4-ethylanilino)-2-oxoethyl]azanium
CID 9000991
[(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-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 9001740
[(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 9254285
[2-(2-methoxyanilino)-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 8898444
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]azanium
CID 9001662

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium?
The IUPAC name of [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium (CID 9001247) is [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium?
The canonical SMILES for [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium is COc1ccc([C@@H](C)[NH2+]CC(=O)Nc2ccccc2[N+](=O)[O-])cc1Br.
What is the InChIKey of [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium?
The InChIKey is XMWXWTPFEHLCEW-LLVKDONJSA-O. The full InChI is InChI=1S/C17H18BrN3O4/c1-11(12-7-8-16(25-2)13(18)9-12)19-10-17(22)20-14-5-3-4-6-15(14)21(23)24/h3-9,11,19H,10H2,1-2H3,(H,20,22)/p+1/t11-/m1/s1.
What are the key properties of [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium?
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium has a molecular weight of 409.26 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 9001247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).