[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium

C19H22N3O2+ — CID 8514643

IUPAC[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium
SMILESC[C@@H](C(=O)Nc1ccccc1C#N)[NH+](C)CCOc1ccccc1
InChIInChI=1S/C19H21N3O2/c1-15(19(23)21-18-11-7-6-8-16(18)14-20)22(2)12-13-24-17-9-4-3-5-10-17/h3-11,15H,12-13H2,1-2H3,(H,21,23)/p+1/t15-/m0/s1
InChIKeyFDWNMXOBEIQLLA-HNNXBMFYSA-O
MW324.40 g/mol
LogP1.48
Rot. Bonds7

About [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium (PubChem CID 8514643) has the molecular formula C19H22N3O2+ and a molecular weight of 324.40 g/mol. Its IUPAC name is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium.

Molecular Properties

Compound Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium
PubChem CID8514643
Molecular FormulaC19H22N3O2+
Molecular Weight324.40 g/mol
Exact Mass324.17
IUPAC Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium
SMILESC[C@@H](C(=O)Nc1ccccc1C#N)[NH+](C)CCOc1ccccc1
InChIInChI=1S/C19H21N3O2/c1-15(19(23)21-18-11-7-6-8-16(18)14-20)22(2)12-13-24-17-9-4-3-5-10-17/h3-11,15H,12-13H2,1-2H3,(H,21,23)/p+1/t15-/m0/s1
InChIKeyFDWNMXOBEIQLLA-HNNXBMFYSA-O
XLogP1.48
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 8514381
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 8514383
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium
CID 8514524
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium
CID 9302664
methyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]-(2-phenoxyethyl)azanium
CID 9356832
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8797642
[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]-methyl-(2-phenoxyethyl)azanium
CID 8514554
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate
CID 7851291
N-(2-cyanophenyl)-2-(2-propoxyethoxy)propanamide
CID 63686205
N-(2-cyanophenyl)-2-(3-methylphenoxy)propanamide
CID 2989906
(2R)-N-(2-cyanophenyl)-2-(2-ethoxyphenoxy)propanamide
CID 7613071
N-(2-cyanophenyl)-2-methylsulfanylpropanamide
CID 47263046

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium?
The IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium (CID 8514643) is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium.
What is the SMILES notation for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium?
The canonical SMILES for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium is C[C@@H](C(=O)Nc1ccccc1C#N)[NH+](C)CCOc1ccccc1.
What is the InChIKey of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium?
The InChIKey is FDWNMXOBEIQLLA-HNNXBMFYSA-O. The full InChI is InChI=1S/C19H21N3O2/c1-15(19(23)21-18-11-7-6-8-16(18)14-20)22(2)12-13-24-17-9-4-3-5-10-17/h3-11,15H,12-13H2,1-2H3,(H,21,23)/p+1/t15-/m0/s1.
What are the key properties of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium?
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium has a molecular weight of 324.40 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium is sourced from PubChem (CID 8514643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).