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

C18H19BrN3O2+ — CID 9288825

IUPAC2-(4-bromophenoxy)ethyl-[2-(3-cyanoanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CCOc1ccc(Br)cc1)CC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C18H18BrN3O2/c1-22(9-10-24-17-7-5-15(19)6-8-17)13-18(23)21-16-4-2-3-14(11-16)12-20/h2-8,11H,9-10,13H2,1H3,(H,21,23)/p+1
InChIKeyLNGGAHBVBYRUJK-UHFFFAOYSA-O
MW389.27 g/mol
LogP1.85
Rot. Bonds7

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

2-(4-bromophenoxy)ethyl-[2-(3-cyanoanilino)-2-oxoethyl]-methylazanium (PubChem CID 9288825) has the molecular formula C18H19BrN3O2+ and a molecular weight of 389.27 g/mol. Its IUPAC name is 2-(4-bromophenoxy)ethyl-[2-(3-cyanoanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name2-(4-bromophenoxy)ethyl-[2-(3-cyanoanilino)-2-oxoethyl]-methylazanium
PubChem CID9288825
Molecular FormulaC18H19BrN3O2+
Molecular Weight389.27 g/mol
Exact Mass388.07
IUPAC Name2-(4-bromophenoxy)ethyl-[2-(3-cyanoanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CCOc1ccc(Br)cc1)CC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C18H18BrN3O2/c1-22(9-10-24-17-7-5-15(19)6-8-17)13-18(23)21-16-4-2-3-14(11-16)12-20/h2-8,11H,9-10,13H2,1H3,(H,21,23)/p+1
InChIKeyLNGGAHBVBYRUJK-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-chlorophenoxy)ethyl-[2-(3-cyanoanilino)-2-oxoethyl]-methylazanium
CID 9252388
2-(4-bromophenoxy)ethyl-[2-(4-cyanoanilino)-2-oxoethyl]-methylazanium
CID 9288880
2-(4-bromophenoxy)ethyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9288794
[2-(4-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8797849
2-(4-bromophenyl)-N-(3-cyanophenyl)acetamide
CID 2124999
[2-(tert-butylamino)-2-oxoethyl]-[2-(3-cyanoanilino)-2-oxoethyl]-methylazanium
CID 8756761
2-(4-bromophenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide
CID 3342561
N-(3-cyanophenyl)-3-(4-iodophenoxy)propanamide
CID 43327324
2-(4-bromophenoxy)-N-[3-[(3-cyanophenyl)methoxy]phenyl]acetamide
CID 39501061
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate
CID 7842544
[2-(3-cyanoanilino)-2-oxoethyl]-[(3,4-dichlorophenyl)methyl]-methylazanium
CID 9251576
[2-(3-cyanoanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 9028568

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)ethyl-[2-(3-cyanoanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of 2-(4-bromophenoxy)ethyl-[2-(3-cyanoanilino)-2-oxoethyl]-methylazanium (CID 9288825) is 2-(4-bromophenoxy)ethyl-[2-(3-cyanoanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for 2-(4-bromophenoxy)ethyl-[2-(3-cyanoanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for 2-(4-bromophenoxy)ethyl-[2-(3-cyanoanilino)-2-oxoethyl]-methylazanium is C[NH+](CCOc1ccc(Br)cc1)CC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of 2-(4-bromophenoxy)ethyl-[2-(3-cyanoanilino)-2-oxoethyl]-methylazanium?
The InChIKey is LNGGAHBVBYRUJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18BrN3O2/c1-22(9-10-24-17-7-5-15(19)6-8-17)13-18(23)21-16-4-2-3-14(11-16)12-20/h2-8,11H,9-10,13H2,1H3,(H,21,23)/p+1.
What are the key properties of 2-(4-bromophenoxy)ethyl-[2-(3-cyanoanilino)-2-oxoethyl]-methylazanium?
2-(4-bromophenoxy)ethyl-[2-(3-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-(3-cyanoanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9288825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).