[1-(4-cyano-2,6-dimethylanilino)-1-oxopentan-2-yl]-triethylazanium

C20H32N3O+ — CID 158588528

IUPAC[1-(4-cyano-2,6-dimethylanilino)-1-oxopentan-2-yl]-triethylazanium
SMILESCCCC(C(=O)Nc1c(C)cc(C#N)cc1C)[N+](CC)(CC)CC
InChIInChI=1S/C20H31N3O/c1-7-11-18(23(8-2,9-3)10-4)20(24)22-19-15(5)12-17(14-21)13-16(19)6/h12-13,18H,7-11H2,1-6H3/p+1
InChIKeyWKGCDYXAFRBOLJ-UHFFFAOYSA-O
MW330.50 g/mol
LogP4.16
Rot. Bonds8

About [1-(4-cyano-2,6-dimethylanilino)-1-oxopentan-2-yl]-triethylazanium

[1-(4-cyano-2,6-dimethylanilino)-1-oxopentan-2-yl]-triethylazanium (PubChem CID 158588528) has the molecular formula C20H32N3O+ and a molecular weight of 330.50 g/mol. Its IUPAC name is [1-(4-cyano-2,6-dimethylanilino)-1-oxopentan-2-yl]-triethylazanium.

Molecular Properties

Compound Name[1-(4-cyano-2,6-dimethylanilino)-1-oxopentan-2-yl]-triethylazanium
PubChem CID158588528
Molecular FormulaC20H32N3O+
Molecular Weight330.50 g/mol
Exact Mass330.25
IUPAC Name[1-(4-cyano-2,6-dimethylanilino)-1-oxopentan-2-yl]-triethylazanium
SMILESCCCC(C(=O)Nc1c(C)cc(C#N)cc1C)[N+](CC)(CC)CC
InChIInChI=1S/C20H31N3O/c1-7-11-18(23(8-2,9-3)10-4)20(24)22-19-15(5)12-17(14-21)13-16(19)6/h12-13,18H,7-11H2,1-6H3/p+1
InChIKeyWKGCDYXAFRBOLJ-UHFFFAOYSA-O
XLogP4.16
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [1-(4-cyano-2,6-dimethylanilino)-1-oxopentan-2-yl]-triethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

triethyl-[1-(4-methoxy-2,6-dimethylanilino)-1-oxopentan-2-yl]azanium
CID 160866649
N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylpiperidin-1-ium-1-yl)pentanamide
CID 155692392
N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)butanamide
CID 156737793
[1-(4-methoxy-2,6-dimethylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium
CID 155692450
[1-[(4-cyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-triethylazanium
CID 159262724
ethyl-[1-(4-methoxy-2,6-dimethylanilino)-1-oxopentan-2-yl]-methyl-propylazanium
CID 155693210
N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpyrrolidin-1-ium-1-yl)propanamide;yttrium
CID 162256206
cycloheptane;ethyl 5-cyano-3-methyl-2-[2-(methylamino)pentanoylamino]benzoate
CID 155692959
2-propyl-N-(2,4,6-trimethylphenyl)pentanamide
CID 11841490
[1-[(4-cyano-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-ethyl-methyl-pentylazanium;ethane
CID 155693172
diethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxopentan-2-yl]-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269686
N-(4-cyano-2,6-dimethylphenyl)cyclobutanecarboxamide
CID 155118620

Frequently Asked Questions

What is the IUPAC name of [1-(4-cyano-2,6-dimethylanilino)-1-oxopentan-2-yl]-triethylazanium?
The IUPAC name of [1-(4-cyano-2,6-dimethylanilino)-1-oxopentan-2-yl]-triethylazanium (CID 158588528) is [1-(4-cyano-2,6-dimethylanilino)-1-oxopentan-2-yl]-triethylazanium.
What is the SMILES notation for [1-(4-cyano-2,6-dimethylanilino)-1-oxopentan-2-yl]-triethylazanium?
The canonical SMILES for [1-(4-cyano-2,6-dimethylanilino)-1-oxopentan-2-yl]-triethylazanium is CCCC(C(=O)Nc1c(C)cc(C#N)cc1C)[N+](CC)(CC)CC.
What is the InChIKey of [1-(4-cyano-2,6-dimethylanilino)-1-oxopentan-2-yl]-triethylazanium?
The InChIKey is WKGCDYXAFRBOLJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H31N3O/c1-7-11-18(23(8-2,9-3)10-4)20(24)22-19-15(5)12-17(14-21)13-16(19)6/h12-13,18H,7-11H2,1-6H3/p+1.
What are the key properties of [1-(4-cyano-2,6-dimethylanilino)-1-oxopentan-2-yl]-triethylazanium?
[1-(4-cyano-2,6-dimethylanilino)-1-oxopentan-2-yl]-triethylazanium has a molecular weight of 330.50 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-cyano-2,6-dimethylanilino)-1-oxopentan-2-yl]-triethylazanium is sourced from PubChem (CID 158588528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).