[(1S)-2-[[2-(4-bromophenyl)acetyl]amino]-1-phenylethyl]-dimethylazanium

C18H22BrN2O+ — CID 2098274

IUPAC[(1S)-2-[[2-(4-bromophenyl)acetyl]amino]-1-phenylethyl]-dimethylazanium
SMILESC[NH+](C)[C@H](CNC(=O)Cc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C18H21BrN2O/c1-21(2)17(15-6-4-3-5-7-15)13-20-18(22)12-14-8-10-16(19)11-9-14/h3-11,17H,12-13H2,1-2H3,(H,20,22)/p+1/t17-/m1/s1
InChIKeyFHCPLXLTFFPFFI-QGZVFWFLSA-O
MW362.29 g/mol
LogP1.99
Rot. Bonds6

About [(1S)-2-[[2-(4-bromophenyl)acetyl]amino]-1-phenylethyl]-dimethylazanium

[(1S)-2-[[2-(4-bromophenyl)acetyl]amino]-1-phenylethyl]-dimethylazanium (PubChem CID 2098274) has the molecular formula C18H22BrN2O+ and a molecular weight of 362.29 g/mol. Its IUPAC name is [(1S)-2-[[2-(4-bromophenyl)acetyl]amino]-1-phenylethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-2-[[2-(4-bromophenyl)acetyl]amino]-1-phenylethyl]-dimethylazanium
PubChem CID2098274
Molecular FormulaC18H22BrN2O+
Molecular Weight362.29 g/mol
Exact Mass361.09
IUPAC Name[(1S)-2-[[2-(4-bromophenyl)acetyl]amino]-1-phenylethyl]-dimethylazanium
SMILESC[NH+](C)[C@H](CNC(=O)Cc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C18H21BrN2O/c1-21(2)17(15-6-4-3-5-7-15)13-20-18(22)12-14-8-10-16(19)11-9-14/h3-11,17H,12-13H2,1-2H3,(H,20,22)/p+1/t17-/m1/s1
InChIKeyFHCPLXLTFFPFFI-QGZVFWFLSA-O
XLogP1.99
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[(1R)-2-[[2-(4-bromophenoxy)acetyl]amino]-1-phenylethyl]-dimethylazanium
CID 2110509
2-(4-bromophenyl)-N-(2-phenylbutyl)acetamide
CID 43017681
dimethyl-[(1R)-1-phenyl-2-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]ethyl]azanium
CID 2425714
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-dimethylazanium
CID 7495842
[(1R)-2-[(3,5-difluorobenzoyl)amino]-1-phenylethyl]-dimethylazanium
CID 7897281
[(1S)-2-[(4-bromobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
CID 8795978
dimethyl-[(1R)-1-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]azanium
CID 2408731
N-(2,2-diphenylethyl)-2-(4-hydroxyphenyl)acetamide
CID 78806805
dimethyl-[(1R)-2-[[2-(2-oxoazepan-1-yl)acetyl]amino]-1-phenylethyl]azanium
CID 9464030
2-(4-bromophenyl)-N-(3,3-difluoro-2-hydroxypropyl)acetamide
CID 103769732
[(1R)-1-(4-ethylphenyl)-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]ethyl]-dimethylazanium
CID 8796456
[(1S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-1-phenylethyl]-dimethylazanium
CID 2117468

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[[2-(4-bromophenyl)acetyl]amino]-1-phenylethyl]-dimethylazanium?
The IUPAC name of [(1S)-2-[[2-(4-bromophenyl)acetyl]amino]-1-phenylethyl]-dimethylazanium (CID 2098274) is [(1S)-2-[[2-(4-bromophenyl)acetyl]amino]-1-phenylethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-2-[[2-(4-bromophenyl)acetyl]amino]-1-phenylethyl]-dimethylazanium?
The canonical SMILES for [(1S)-2-[[2-(4-bromophenyl)acetyl]amino]-1-phenylethyl]-dimethylazanium is C[NH+](C)[C@H](CNC(=O)Cc1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of [(1S)-2-[[2-(4-bromophenyl)acetyl]amino]-1-phenylethyl]-dimethylazanium?
The InChIKey is FHCPLXLTFFPFFI-QGZVFWFLSA-O. The full InChI is InChI=1S/C18H21BrN2O/c1-21(2)17(15-6-4-3-5-7-15)13-20-18(22)12-14-8-10-16(19)11-9-14/h3-11,17H,12-13H2,1-2H3,(H,20,22)/p+1/t17-/m1/s1.
What are the key properties of [(1S)-2-[[2-(4-bromophenyl)acetyl]amino]-1-phenylethyl]-dimethylazanium?
[(1S)-2-[[2-(4-bromophenyl)acetyl]amino]-1-phenylethyl]-dimethylazanium has a molecular weight of 362.29 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[[2-(4-bromophenyl)acetyl]amino]-1-phenylethyl]-dimethylazanium is sourced from PubChem (CID 2098274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).