2-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-(2-methoxyphenyl)acetamide;hydrochloride

C18H22BrClN2O4 — CID 2959592

IUPAC2-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-(2-methoxyphenyl)acetamide;hydrochloride
SMILESCNCc1cc(Br)c(OCC(=O)Nc2ccccc2OC)c(OC)c1.Cl
InChIInChI=1S/C18H21BrN2O4.ClH/c1-20-10-12-8-13(19)18(16(9-12)24-3)25-11-17(22)21-14-6-4-5-7-15(14)23-2;/h4-9,20H,10-11H2,1-3H3,(H,21,22);1H
InChIKeyMXSBNEKVTYUEPA-UHFFFAOYSA-N
MW445.74 g/mol
LogP3.62
Rot. Bonds8

About 2-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-(2-methoxyphenyl)acetamide;hydrochloride

2-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-(2-methoxyphenyl)acetamide;hydrochloride (PubChem CID 2959592) has the molecular formula C18H22BrClN2O4 and a molecular weight of 445.74 g/mol. Its IUPAC name is 2-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-(2-methoxyphenyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-(2-methoxyphenyl)acetamide;hydrochloride
PubChem CID2959592
Molecular FormulaC18H22BrClN2O4
Molecular Weight445.74 g/mol
Exact Mass444.05
IUPAC Name2-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-(2-methoxyphenyl)acetamide;hydrochloride
SMILESCNCc1cc(Br)c(OCC(=O)Nc2ccccc2OC)c(OC)c1.Cl
InChIInChI=1S/C18H21BrN2O4.ClH/c1-20-10-12-8-13(19)18(16(9-12)24-3)25-11-17(22)21-14-6-4-5-7-15(14)23-2;/h4-9,20H,10-11H2,1-3H3,(H,21,22);1H
InChIKeyMXSBNEKVTYUEPA-UHFFFAOYSA-N
XLogP3.62
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.74
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-5-ethoxy-4-methoxy-N-(4-morpholin-4-ylphenyl)benzamide
CID 2464308
2-[5-bromo-2-methoxy-4-({[3-(4-morpholinyl)propyl]amino}methyl)phenoxy]-N-(2-methylphenyl)acetamide
CID 2962608
2-[2-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-6-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 6874414
2-[2-bromo-4-({[4-(dimethylamino)phenyl]amino}methyl)-6-ethoxyphenoxy]-N-(tert-butyl)acetamide
CID 1017323
(3-Bromo-4-ethoxy-5-methoxybenzyl)[4-(4-morpholinyl)phenyl]amine
CID 979593
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-(4-morpholinyl)aniline
CID 979600
4-(4-acetyl-1-piperazinyl)-N-(3-bromo-4-ethoxy-5-methoxybenzyl)aniline
CID 979647
N-[4-(4-acetyl-1-piperazinyl)phenyl]-N-(3-bromo-5-ethoxy-4-methoxybenzyl)amine
CID 979651
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 979677
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 979678
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 979681
2-[4-(anilinomethyl)-2-bromo-6-ethoxyphenoxy]-N-(tert-butyl)acetamide
CID 1017320

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-(2-methoxyphenyl)acetamide;hydrochloride?
The IUPAC name of 2-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-(2-methoxyphenyl)acetamide;hydrochloride (CID 2959592) is 2-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-(2-methoxyphenyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-(2-methoxyphenyl)acetamide;hydrochloride?
The canonical SMILES for 2-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-(2-methoxyphenyl)acetamide;hydrochloride is CNCc1cc(Br)c(OCC(=O)Nc2ccccc2OC)c(OC)c1.Cl.
What is the InChIKey of 2-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-(2-methoxyphenyl)acetamide;hydrochloride?
The InChIKey is MXSBNEKVTYUEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O4.ClH/c1-20-10-12-8-13(19)18(16(9-12)24-3)25-11-17(22)21-14-6-4-5-7-15(14)23-2;/h4-9,20H,10-11H2,1-3H3,(H,21,22);1H.
What are the key properties of 2-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-(2-methoxyphenyl)acetamide;hydrochloride?
2-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-(2-methoxyphenyl)acetamide;hydrochloride has a molecular weight of 445.74 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-(2-methoxyphenyl)acetamide;hydrochloride is sourced from PubChem (CID 2959592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).