2-(3-bromophenoxy)ethyl-[2-(2-chloroanilino)-2-oxoethyl]-methylazanium

C17H19BrClN2O2+ — CID 9036257

IUPAC2-(3-bromophenoxy)ethyl-[2-(2-chloroanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CCOc1cccc(Br)c1)CC(=O)Nc1ccccc1Cl
InChIInChI=1S/C17H18BrClN2O2/c1-21(9-10-23-14-6-4-5-13(18)11-14)12-17(22)20-16-8-3-2-7-15(16)19/h2-8,11H,9-10,12H2,1H3,(H,20,22)/p+1
InChIKeyLNLLPKDUNUNUDU-UHFFFAOYSA-O
MW398.71 g/mol
LogP2.63
Rot. Bonds7

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

2-(3-bromophenoxy)ethyl-[2-(2-chloroanilino)-2-oxoethyl]-methylazanium (PubChem CID 9036257) has the molecular formula C17H19BrClN2O2+ and a molecular weight of 398.71 g/mol. Its IUPAC name is 2-(3-bromophenoxy)ethyl-[2-(2-chloroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name2-(3-bromophenoxy)ethyl-[2-(2-chloroanilino)-2-oxoethyl]-methylazanium
PubChem CID9036257
Molecular FormulaC17H19BrClN2O2+
Molecular Weight398.71 g/mol
Exact Mass397.03
IUPAC Name2-(3-bromophenoxy)ethyl-[2-(2-chloroanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CCOc1cccc(Br)c1)CC(=O)Nc1ccccc1Cl
InChIInChI=1S/C17H18BrClN2O2/c1-21(9-10-23-14-6-4-5-13(18)11-14)12-17(22)20-16-8-3-2-7-15(16)19/h2-8,11H,9-10,12H2,1H3,(H,20,22)/p+1
InChIKeyLNLLPKDUNUNUDU-UHFFFAOYSA-O
XLogP2.63
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.71
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(3-chloro-2-methylanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8797585
[2-(2,5-dichloroanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8797663
3-(3-bromophenoxy)-N-(3-chloro-2-methylphenyl)propanamide
CID 26589795
2-(4-bromophenoxy)ethyl-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9288816
[2-(4-chloro-2-methylanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8797925
[2-(2-methoxyanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8797774
(2-anilino-2-oxoethyl)-methyl-(2-phenoxyethyl)azanium
CID 8797715
methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-(2-phenoxyethyl)azanium
CID 8797759
methyl 3-[4-(3-bromophenoxy)butanoylamino]-4-chlorobenzoate
CID 31525526
2-acetamidoethyl-[2-(2-chloroanilino)-2-oxoethyl]-methylazanium
CID 8843577
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8797642
4-(3-bromophenoxy)-N-(2-methylphenyl)butanamide
CID 2086539

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)ethyl-[2-(2-chloroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of 2-(3-bromophenoxy)ethyl-[2-(2-chloroanilino)-2-oxoethyl]-methylazanium (CID 9036257) is 2-(3-bromophenoxy)ethyl-[2-(2-chloroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for 2-(3-bromophenoxy)ethyl-[2-(2-chloroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for 2-(3-bromophenoxy)ethyl-[2-(2-chloroanilino)-2-oxoethyl]-methylazanium is C[NH+](CCOc1cccc(Br)c1)CC(=O)Nc1ccccc1Cl.
What is the InChIKey of 2-(3-bromophenoxy)ethyl-[2-(2-chloroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is LNLLPKDUNUNUDU-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18BrClN2O2/c1-21(9-10-23-14-6-4-5-13(18)11-14)12-17(22)20-16-8-3-2-7-15(16)19/h2-8,11H,9-10,12H2,1H3,(H,20,22)/p+1.
What are the key properties of 2-(3-bromophenoxy)ethyl-[2-(2-chloroanilino)-2-oxoethyl]-methylazanium?
2-(3-bromophenoxy)ethyl-[2-(2-chloroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 398.71 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)ethyl-[2-(2-chloroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9036257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).