[(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-phenylethyl]-dimethylazanium

C18H21BrClN2O2+ — CID 8937811

IUPAC[(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-phenylethyl]-dimethylazanium
SMILESC[NH+](C)C[C@H](NC(=O)COc1ccc(Br)cc1Cl)c1ccccc1
InChIInChI=1S/C18H20BrClN2O2/c1-22(2)11-16(13-6-4-3-5-7-13)21-18(23)12-24-17-9-8-14(19)10-15(17)20/h3-10,16H,11-12H2,1-2H3,(H,21,23)/p+1/t16-/m0/s1
InChIKeyAIPKXQDZUKYUFX-INIZCTEOSA-O
MW412.74 g/mol
LogP2.48
Rot. Bonds7

About [(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-phenylethyl]-dimethylazanium

[(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-phenylethyl]-dimethylazanium (PubChem CID 8937811) has the molecular formula C18H21BrClN2O2+ and a molecular weight of 412.74 g/mol. Its IUPAC name is [(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-phenylethyl]-dimethylazanium.

Molecular Properties

Compound Name[(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-phenylethyl]-dimethylazanium
PubChem CID8937811
Molecular FormulaC18H21BrClN2O2+
Molecular Weight412.74 g/mol
Exact Mass411.05
IUPAC Name[(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-phenylethyl]-dimethylazanium
SMILESC[NH+](C)C[C@H](NC(=O)COc1ccc(Br)cc1Cl)c1ccccc1
InChIInChI=1S/C18H20BrClN2O2/c1-22(2)11-16(13-6-4-3-5-7-13)21-18(23)12-24-17-9-8-14(19)10-15(17)20/h3-10,16H,11-12H2,1-2H3,(H,21,23)/p+1/t16-/m0/s1
InChIKeyAIPKXQDZUKYUFX-INIZCTEOSA-O
XLogP2.48
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.74
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-phenylethyl]-dimethylazanium with MolForge

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Related Compounds

3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 45461596
2-(4-bromo-2-chlorophenoxy)-N-[(4-methylphenyl)-phenylmethyl]acetamide
CID 43917017
2-(4-bromo-2-chlorophenoxy)-N-[(2S)-2-phenylpropyl]acetamide
CID 7809627
2-(4-bromo-2-chlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)propyl]acetamide
CID 28958551
methyl (2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-hydroxypropanoate
CID 9277942
N-benzyl-2-(4-bromo-2-chlorophenoxy)acetamide
CID 2906661
2-(4-bromo-2-chlorophenoxy)-N'-[2-(2-methoxyphenoxy)acetyl]acetohydrazide
CID 4633037
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-N-propan-2-ylacetamide
CID 9289898
N-[(1R)-1-(3-bromophenyl)ethyl]-2-(2-chlorophenoxy)acetamide
CID 28555896
N-benzhydryl-2-(4-bromo-2-tert-butylphenoxy)acetamide
CID 19171974
4-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 81064088
N'-[2-(4-bromo-2-chlorophenoxy)acetyl]-2-(4-bromo-2-propan-2-ylphenoxy)acetohydrazide
CID 17189105

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-phenylethyl]-dimethylazanium?
The IUPAC name of [(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-phenylethyl]-dimethylazanium (CID 8937811) is [(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-phenylethyl]-dimethylazanium.
What is the SMILES notation for [(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-phenylethyl]-dimethylazanium?
The canonical SMILES for [(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-phenylethyl]-dimethylazanium is C[NH+](C)C[C@H](NC(=O)COc1ccc(Br)cc1Cl)c1ccccc1.
What is the InChIKey of [(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-phenylethyl]-dimethylazanium?
The InChIKey is AIPKXQDZUKYUFX-INIZCTEOSA-O. The full InChI is InChI=1S/C18H20BrClN2O2/c1-22(2)11-16(13-6-4-3-5-7-13)21-18(23)12-24-17-9-8-14(19)10-15(17)20/h3-10,16H,11-12H2,1-2H3,(H,21,23)/p+1/t16-/m0/s1.
What are the key properties of [(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-phenylethyl]-dimethylazanium?
[(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-phenylethyl]-dimethylazanium has a molecular weight of 412.74 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-phenylethyl]-dimethylazanium is sourced from PubChem (CID 8937811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).