2-(4-bromophenoxy)ethyl-[2-(4-cyanoanilino)-2-oxoethyl]-methylazanium

C18H19BrN3O2+ — CID 9288880

IUPAC2-(4-bromophenoxy)ethyl-[2-(4-cyanoanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CCOc1ccc(Br)cc1)CC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C18H18BrN3O2/c1-22(10-11-24-17-8-4-15(19)5-9-17)13-18(23)21-16-6-2-14(12-20)3-7-16/h2-9H,10-11,13H2,1H3,(H,21,23)/p+1
InChIKeyGHHWZBBYKJDQIR-UHFFFAOYSA-O
MW389.27 g/mol
LogP1.85
Rot. Bonds7

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

2-(4-bromophenoxy)ethyl-[2-(4-cyanoanilino)-2-oxoethyl]-methylazanium (PubChem CID 9288880) has the molecular formula C18H19BrN3O2+ and a molecular weight of 389.27 g/mol. Its IUPAC name is 2-(4-bromophenoxy)ethyl-[2-(4-cyanoanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name2-(4-bromophenoxy)ethyl-[2-(4-cyanoanilino)-2-oxoethyl]-methylazanium
PubChem CID9288880
Molecular FormulaC18H19BrN3O2+
Molecular Weight389.27 g/mol
Exact Mass388.07
IUPAC Name2-(4-bromophenoxy)ethyl-[2-(4-cyanoanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CCOc1ccc(Br)cc1)CC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C18H18BrN3O2/c1-22(10-11-24-17-8-4-15(19)5-9-17)13-18(23)21-16-6-2-14(12-20)3-7-16/h2-9H,10-11,13H2,1H3,(H,21,23)/p+1
InChIKeyGHHWZBBYKJDQIR-UHFFFAOYSA-O
XLogP1.85
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.27
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8797849
2-(4-bromophenoxy)ethyl-[2-(3-cyanoanilino)-2-oxoethyl]-methylazanium
CID 9288825
N-(4-bromophenyl)-2-(4-cyanophenoxy)acetamide
CID 7818711
(2-anilino-2-oxoethyl)-methyl-(2-phenoxyethyl)azanium
CID 8797715
2-(4-bromophenoxy)ethyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9288794
2-(4-chlorophenoxy)ethyl-[2-(3-cyanoanilino)-2-oxoethyl]-methylazanium
CID 9252388
N-(4-bromophenyl)-2-[4-(4-cyanophenyl)phenoxy]acetamide
CID 3473577
[2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-(4-methylphenoxy)ethyl]azanium
CID 9166416
[2-(4-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 9140419
N-[4-[2-(4-cyanophenoxy)ethoxy]phenyl]acetamide
CID 51142297
(4-bromophenyl)methyl-[2-(4-ethoxyanilino)-2-oxoethyl]-methylazanium
CID 9040303
2-(4-bromophenoxy)-N-[(4-cyanophenyl)carbamothioyl]acetamide
CID 3340919

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)ethyl-[2-(4-cyanoanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of 2-(4-bromophenoxy)ethyl-[2-(4-cyanoanilino)-2-oxoethyl]-methylazanium (CID 9288880) is 2-(4-bromophenoxy)ethyl-[2-(4-cyanoanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for 2-(4-bromophenoxy)ethyl-[2-(4-cyanoanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for 2-(4-bromophenoxy)ethyl-[2-(4-cyanoanilino)-2-oxoethyl]-methylazanium is C[NH+](CCOc1ccc(Br)cc1)CC(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of 2-(4-bromophenoxy)ethyl-[2-(4-cyanoanilino)-2-oxoethyl]-methylazanium?
The InChIKey is GHHWZBBYKJDQIR-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18BrN3O2/c1-22(10-11-24-17-8-4-15(19)5-9-17)13-18(23)21-16-6-2-14(12-20)3-7-16/h2-9H,10-11,13H2,1H3,(H,21,23)/p+1.
What are the key properties of 2-(4-bromophenoxy)ethyl-[2-(4-cyanoanilino)-2-oxoethyl]-methylazanium?
2-(4-bromophenoxy)ethyl-[2-(4-cyanoanilino)-2-oxoethyl]-methylazanium has a molecular weight of 389.27 g/mol, XLogP of 1.85, 7 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-(4-cyanoanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9288880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).