[(1R)-2-[[2-(4-bromophenoxy)acetyl]amino]-1-phenylethyl]-dimethylazanium

C18H22BrN2O2+ — CID 2110509

IUPAC[(1R)-2-[[2-(4-bromophenoxy)acetyl]amino]-1-phenylethyl]-dimethylazanium
SMILESC[NH+](C)[C@@H](CNC(=O)COc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C18H21BrN2O2/c1-21(2)17(14-6-4-3-5-7-14)12-20-18(22)13-23-16-10-8-15(19)9-11-16/h3-11,17H,12-13H2,1-2H3,(H,20,22)/p+1/t17-/m0/s1
InChIKeyMCYDWXPQEZRCFO-KRWDZBQOSA-O
MW378.29 g/mol
LogP1.83
Rot. Bonds7

About [(1R)-2-[[2-(4-bromophenoxy)acetyl]amino]-1-phenylethyl]-dimethylazanium

[(1R)-2-[[2-(4-bromophenoxy)acetyl]amino]-1-phenylethyl]-dimethylazanium (PubChem CID 2110509) has the molecular formula C18H22BrN2O2+ and a molecular weight of 378.29 g/mol. Its IUPAC name is [(1R)-2-[[2-(4-bromophenoxy)acetyl]amino]-1-phenylethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-2-[[2-(4-bromophenoxy)acetyl]amino]-1-phenylethyl]-dimethylazanium
PubChem CID2110509
Molecular FormulaC18H22BrN2O2+
Molecular Weight378.29 g/mol
Exact Mass377.09
IUPAC Name[(1R)-2-[[2-(4-bromophenoxy)acetyl]amino]-1-phenylethyl]-dimethylazanium
SMILESC[NH+](C)[C@@H](CNC(=O)COc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C18H21BrN2O2/c1-21(2)17(14-6-4-3-5-7-14)12-20-18(22)13-23-16-10-8-15(19)9-11-16/h3-11,17H,12-13H2,1-2H3,(H,20,22)/p+1/t17-/m0/s1
InChIKeyMCYDWXPQEZRCFO-KRWDZBQOSA-O
XLogP1.83
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 ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S)-2-[[2-(4-bromophenyl)acetyl]amino]-1-phenylethyl]-dimethylazanium
CID 2098274
2-(4-bromophenoxy)-N-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 8799067
2-(4-bromophenoxy)-N-[(1S)-1-phenylethyl]acetamide
CID 879347
2-(4-bromophenoxy)-N-[2-(methylamino)propyl]acetamide;hydrochloride
CID 120829879
2-(4-bromophenoxy)-N-[(2R)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]acetamide
CID 8799066
[(1S)-1-(4-ethylphenyl)-2-[[2-(4-propanoylphenoxy)acetyl]amino]ethyl]-dimethylazanium
CID 8796515
[(1R)-2-[(4-butoxybenzoyl)amino]-1-phenylethyl]-dimethylazanium
CID 2433840
2-(4-bromophenoxy)-N-(2-hydroxy-4-methylpentyl)acetamide
CID 103771067
2-(4-bromophenoxy)-N-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]acetamide
CID 8796210
2-(4-bromophenoxy)-N-(3-phenoxypropyl)acetamide
CID 9245994
[2-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-2-oxoethyl] benzoate
CID 7868379
4-(4-bromophenoxy)-N-[(2R)-2-phenylpropyl]butanamide
CID 9302251

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[[2-(4-bromophenoxy)acetyl]amino]-1-phenylethyl]-dimethylazanium?
The IUPAC name of [(1R)-2-[[2-(4-bromophenoxy)acetyl]amino]-1-phenylethyl]-dimethylazanium (CID 2110509) is [(1R)-2-[[2-(4-bromophenoxy)acetyl]amino]-1-phenylethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-2-[[2-(4-bromophenoxy)acetyl]amino]-1-phenylethyl]-dimethylazanium?
The canonical SMILES for [(1R)-2-[[2-(4-bromophenoxy)acetyl]amino]-1-phenylethyl]-dimethylazanium is C[NH+](C)[C@@H](CNC(=O)COc1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of [(1R)-2-[[2-(4-bromophenoxy)acetyl]amino]-1-phenylethyl]-dimethylazanium?
The InChIKey is MCYDWXPQEZRCFO-KRWDZBQOSA-O. The full InChI is InChI=1S/C18H21BrN2O2/c1-21(2)17(14-6-4-3-5-7-14)12-20-18(22)13-23-16-10-8-15(19)9-11-16/h3-11,17H,12-13H2,1-2H3,(H,20,22)/p+1/t17-/m0/s1.
What are the key properties of [(1R)-2-[[2-(4-bromophenoxy)acetyl]amino]-1-phenylethyl]-dimethylazanium?
[(1R)-2-[[2-(4-bromophenoxy)acetyl]amino]-1-phenylethyl]-dimethylazanium has a molecular weight of 378.29 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[[2-(4-bromophenoxy)acetyl]amino]-1-phenylethyl]-dimethylazanium is sourced from PubChem (CID 2110509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).