2-(4-bromophenoxy)ethyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium

C18H22BrN2O3+ — CID 9288794

IUPAC2-(4-bromophenoxy)ethyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
SMILESCOc1cccc(NC(=O)C[NH+](C)CCOc2ccc(Br)cc2)c1
InChIInChI=1S/C18H21BrN2O3/c1-21(10-11-24-16-8-6-14(19)7-9-16)13-18(22)20-15-4-3-5-17(12-15)23-2/h3-9,12H,10-11,13H2,1-2H3,(H,20,22)/p+1
InChIKeyXSLWJCQQYWECCK-UHFFFAOYSA-O
MW394.29 g/mol
LogP1.99
Rot. Bonds8

About 2-(4-bromophenoxy)ethyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium

2-(4-bromophenoxy)ethyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium (PubChem CID 9288794) has the molecular formula C18H22BrN2O3+ and a molecular weight of 394.29 g/mol. Its IUPAC name is 2-(4-bromophenoxy)ethyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name2-(4-bromophenoxy)ethyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
PubChem CID9288794
Molecular FormulaC18H22BrN2O3+
Molecular Weight394.29 g/mol
Exact Mass393.08
IUPAC Name2-(4-bromophenoxy)ethyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
SMILESCOc1cccc(NC(=O)C[NH+](C)CCOc2ccc(Br)cc2)c1
InChIInChI=1S/C18H21BrN2O3/c1-21(10-11-24-16-8-6-14(19)7-9-16)13-18(22)20-15-4-3-5-17(12-15)23-2/h3-9,12H,10-11,13H2,1-2H3,(H,20,22)/p+1
InChIKeyXSLWJCQQYWECCK-UHFFFAOYSA-O
XLogP1.99
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenoxy)ethyl-[2-(3-cyanoanilino)-2-oxoethyl]-methylazanium
CID 9288825
(2-anilino-2-oxoethyl)-methyl-(2-phenoxyethyl)azanium
CID 8797715
2-[2-(4-bromophenoxy)ethyl-methylamino]-N-(3-methoxyphenyl)acetamide
CID 9288795
[2-(3-methoxyanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 2357826
[2-(2-bromoanilino)-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9252639
2-(4-bromophenoxy)ethyl-[2-(4-cyanoanilino)-2-oxoethyl]-methylazanium
CID 9288880
2-(4-bromophenyl)-N-(3-methoxyphenyl)acetamide
CID 2205638
2-(4-bromophenoxy)-N-(3-propoxyphenyl)acetamide
CID 17096693
[2-(2-methoxyanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8797774
2-(4-bromophenoxy)ethyl-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9288816
2-(4-chlorophenoxy)ethyl-[2-(3-cyanoanilino)-2-oxoethyl]-methylazanium
CID 9252388
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8754906

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)ethyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of 2-(4-bromophenoxy)ethyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium (CID 9288794) is 2-(4-bromophenoxy)ethyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for 2-(4-bromophenoxy)ethyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for 2-(4-bromophenoxy)ethyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium is COc1cccc(NC(=O)C[NH+](C)CCOc2ccc(Br)cc2)c1.
What is the InChIKey of 2-(4-bromophenoxy)ethyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium?
The InChIKey is XSLWJCQQYWECCK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21BrN2O3/c1-21(10-11-24-16-8-6-14(19)7-9-16)13-18(22)20-15-4-3-5-17(12-15)23-2/h3-9,12H,10-11,13H2,1-2H3,(H,20,22)/p+1.
What are the key properties of 2-(4-bromophenoxy)ethyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium?
2-(4-bromophenoxy)ethyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium has a molecular weight of 394.29 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)ethyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9288794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).