[2-(2-bromoanilino)-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium

C18H22BrN2O2+ — CID 8799513

IUPAC[2-(2-bromoanilino)-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium
SMILESCCOc1ccc(C[NH+](C)CC(=O)Nc2ccccc2Br)cc1
InChIInChI=1S/C18H21BrN2O2/c1-3-23-15-10-8-14(9-11-15)12-21(2)13-18(22)20-17-7-5-4-6-16(17)19/h4-11H,3,12-13H2,1-2H3,(H,20,22)/p+1
InChIKeyDKOUXNSYXXEBEE-UHFFFAOYSA-O
MW378.29 g/mol
LogP2.50
Rot. Bonds7

About [2-(2-bromoanilino)-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium

[2-(2-bromoanilino)-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium (PubChem CID 8799513) has the molecular formula C18H22BrN2O2+ and a molecular weight of 378.29 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium
PubChem CID8799513
Molecular FormulaC18H22BrN2O2+
Molecular Weight378.29 g/mol
Exact Mass377.09
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium
SMILESCCOc1ccc(C[NH+](C)CC(=O)Nc2ccccc2Br)cc1
InChIInChI=1S/C18H21BrN2O2/c1-3-23-15-10-8-14(9-11-15)12-21(2)13-18(22)20-17-7-5-4-6-16(17)19/h4-11H,3,12-13H2,1-2H3,(H,20,22)/p+1
InChIKeyDKOUXNSYXXEBEE-UHFFFAOYSA-O
XLogP2.50
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(2-bromo-4-methylanilino)-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 8799471
(4-bromophenyl)methyl-[2-(4-ethoxyanilino)-2-oxoethyl]-methylazanium
CID 9040303
(4-ethoxyphenyl)methyl-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium
CID 8695083
[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium
CID 8794472
(4-ethoxyphenyl)methyl-[2-(4-ethylanilino)-2-oxoethyl]-methylazanium
CID 8799368
[2-(2,6-difluoroanilino)-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 8799316
[2-(benzylamino)-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 2462349
(4-ethoxyphenyl)methyl-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methylazanium
CID 8799417
[2-(2-bromoanilino)-2-oxoethyl]-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium
CID 9252609
[2-(2-bromoanilino)-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium
CID 8712106
2-(4-ethoxyphenoxy)ethyl-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9104944
(4-bromophenyl)methyl-[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methylazanium
CID 9040266

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium (CID 8799513) is [2-(2-bromoanilino)-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium is CCOc1ccc(C[NH+](C)CC(=O)Nc2ccccc2Br)cc1.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium?
The InChIKey is DKOUXNSYXXEBEE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21BrN2O2/c1-3-23-15-10-8-14(9-11-15)12-21(2)13-18(22)20-17-7-5-4-6-16(17)19/h4-11H,3,12-13H2,1-2H3,(H,20,22)/p+1.
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium?
[2-(2-bromoanilino)-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium has a molecular weight of 378.29 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 8799513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).