(2S)-N-(3-cyanophenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide

C18H20N3O+ — CID 8861907

IUPAC(2S)-N-(3-cyanophenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide
SMILESCCc1ccc(C)[n+]([C@@H](C)C(=O)Nc2cccc(C#N)c2)c1
InChIInChI=1S/C18H19N3O/c1-4-15-9-8-13(2)21(12-15)14(3)18(22)20-17-7-5-6-16(10-17)11-19/h5-10,12,14H,4H2,1-3H3/p+1/t14-/m0/s1
InChIKeyQRBZPYLZFHZCBS-AWEZNQCLSA-O
MW294.38 g/mol
LogP2.92
Rot. Bonds4

About (2S)-N-(3-cyanophenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide

(2S)-N-(3-cyanophenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide (PubChem CID 8861907) has the molecular formula C18H20N3O+ and a molecular weight of 294.38 g/mol. Its IUPAC name is (2S)-N-(3-cyanophenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(3-cyanophenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide
PubChem CID8861907
Molecular FormulaC18H20N3O+
Molecular Weight294.38 g/mol
Exact Mass294.16
IUPAC Name(2S)-N-(3-cyanophenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide
SMILESCCc1ccc(C)[n+]([C@@H](C)C(=O)Nc2cccc(C#N)c2)c1
InChIInChI=1S/C18H19N3O/c1-4-15-9-8-13(2)21(12-15)14(3)18(22)20-17-7-5-6-16(10-17)11-19/h5-10,12,14H,4H2,1-3H3/p+1/t14-/m0/s1
InChIKeyQRBZPYLZFHZCBS-AWEZNQCLSA-O
XLogP2.92
TPSA56.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7775585
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide
CID 8861875
N-(3-cyanophenyl)-4-ethylbenzamide
CID 2552285
N-(3-cyanophenyl)-3-(ethylamino)-2-methylpropanamide
CID 62853412
(2S)-N-(2,5-dichlorophenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide
CID 8861932
(2R)-2-(4-benzoylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide
CID 8858635
(2S)-2-amino-N-(3-cyanophenyl)propanamide
CID 22690609
N-(3-cyanophenyl)-2-ethoxypropanamide
CID 43187565
N-(3-cyanophenyl)-2-(diethylamino)propanamide
CID 43176773
(2R)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 8876923
(2R)-2-(3-acetylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide
CID 8830754
N-(3-cyanophenyl)-2-[propan-2-yl(propyl)amino]propanamide
CID 43269554

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-cyanophenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide?
The IUPAC name of (2S)-N-(3-cyanophenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide (CID 8861907) is (2S)-N-(3-cyanophenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(3-cyanophenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide?
The canonical SMILES for (2S)-N-(3-cyanophenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide is CCc1ccc(C)[n+]([C@@H](C)C(=O)Nc2cccc(C#N)c2)c1.
What is the InChIKey of (2S)-N-(3-cyanophenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide?
The InChIKey is QRBZPYLZFHZCBS-AWEZNQCLSA-O. The full InChI is InChI=1S/C18H19N3O/c1-4-15-9-8-13(2)21(12-15)14(3)18(22)20-17-7-5-6-16(10-17)11-19/h5-10,12,14H,4H2,1-3H3/p+1/t14-/m0/s1.
What are the key properties of (2S)-N-(3-cyanophenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide?
(2S)-N-(3-cyanophenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide has a molecular weight of 294.38 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-cyanophenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide is sourced from PubChem (CID 8861907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).