[(2S)-2-[(3-cyanobenzoyl)amino]-2-phenylethyl]-dimethylazanium

C18H20N3O+ — CID 8937133

IUPAC[(2S)-2-[(3-cyanobenzoyl)amino]-2-phenylethyl]-dimethylazanium
SMILESC[NH+](C)C[C@@H](NC(=O)c1cccc(C#N)c1)c1ccccc1
InChIInChI=1S/C18H19N3O/c1-21(2)13-17(15-8-4-3-5-9-15)20-18(22)16-10-6-7-14(11-16)12-19/h3-11,17H,13H2,1-2H3,(H,20,22)/p+1/t17-/m1/s1
InChIKeyIDJMKXWHZWUEGA-QGZVFWFLSA-O
MW294.38 g/mol
LogP1.17
Rot. Bonds5

About [(2S)-2-[(3-cyanobenzoyl)amino]-2-phenylethyl]-dimethylazanium

[(2S)-2-[(3-cyanobenzoyl)amino]-2-phenylethyl]-dimethylazanium (PubChem CID 8937133) has the molecular formula C18H20N3O+ and a molecular weight of 294.38 g/mol. Its IUPAC name is [(2S)-2-[(3-cyanobenzoyl)amino]-2-phenylethyl]-dimethylazanium.

Molecular Properties

Compound Name[(2S)-2-[(3-cyanobenzoyl)amino]-2-phenylethyl]-dimethylazanium
PubChem CID8937133
Molecular FormulaC18H20N3O+
Molecular Weight294.38 g/mol
Exact Mass294.16
IUPAC Name[(2S)-2-[(3-cyanobenzoyl)amino]-2-phenylethyl]-dimethylazanium
SMILESC[NH+](C)C[C@@H](NC(=O)c1cccc(C#N)c1)c1ccccc1
InChIInChI=1S/C18H19N3O/c1-21(2)13-17(15-8-4-3-5-9-15)20-18(22)16-10-6-7-14(11-16)12-19/h3-11,17H,13H2,1-2H3,(H,20,22)/p+1/t17-/m1/s1
InChIKeyIDJMKXWHZWUEGA-QGZVFWFLSA-O
XLogP1.17
TPSA57.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R)-2-[[3-(dimethylsulfamoyl)benzoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8936150
3-[(3-cyanobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 154775247
3-cyano-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide
CID 8797978
[(2R)-2-[(3,4-dimethoxybenzoyl)amino]-2-phenylethyl]-dimethylazanium
CID 8936252
dimethyl-[(2S)-2-[(4-nitrobenzoyl)amino]-2-phenylethyl]azanium
CID 8936075
3-cyano-N-[(2-methylcyclopropyl)-phenylmethyl]benzamide
CID 86956050
dimethyl-[(2S)-2-phenyl-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]ethyl]azanium
CID 8938021
dimethyl-[(2S)-2-[(4-methylsulfanylbenzoyl)amino]-2-phenylethyl]azanium
CID 8937909
3-cyano-N-(2,4-dimethylpentan-3-yl)benzamide
CID 24961543
3-cyano-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 28831529
dimethyl-[(2R)-2-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-2-phenylethyl]azanium
CID 8938357
3-cyano-N-(3-hydroxy-3-phenylpropyl)benzamide
CID 90499508

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(3-cyanobenzoyl)amino]-2-phenylethyl]-dimethylazanium?
The IUPAC name of [(2S)-2-[(3-cyanobenzoyl)amino]-2-phenylethyl]-dimethylazanium (CID 8937133) is [(2S)-2-[(3-cyanobenzoyl)amino]-2-phenylethyl]-dimethylazanium.
What is the SMILES notation for [(2S)-2-[(3-cyanobenzoyl)amino]-2-phenylethyl]-dimethylazanium?
The canonical SMILES for [(2S)-2-[(3-cyanobenzoyl)amino]-2-phenylethyl]-dimethylazanium is C[NH+](C)C[C@@H](NC(=O)c1cccc(C#N)c1)c1ccccc1.
What is the InChIKey of [(2S)-2-[(3-cyanobenzoyl)amino]-2-phenylethyl]-dimethylazanium?
The InChIKey is IDJMKXWHZWUEGA-QGZVFWFLSA-O. The full InChI is InChI=1S/C18H19N3O/c1-21(2)13-17(15-8-4-3-5-9-15)20-18(22)16-10-6-7-14(11-16)12-19/h3-11,17H,13H2,1-2H3,(H,20,22)/p+1/t17-/m1/s1.
What are the key properties of [(2S)-2-[(3-cyanobenzoyl)amino]-2-phenylethyl]-dimethylazanium?
[(2S)-2-[(3-cyanobenzoyl)amino]-2-phenylethyl]-dimethylazanium has a molecular weight of 294.38 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(3-cyanobenzoyl)amino]-2-phenylethyl]-dimethylazanium is sourced from PubChem (CID 8937133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).