ethane;N-(4-fluoro-2,6-dimethylphenyl)-2-(1-methylpyrrolidin-1-ium-1-yl)pentanamide

C20H34FN2O+ — CID 155693361

IUPACethane;N-(4-fluoro-2,6-dimethylphenyl)-2-(1-methylpyrrolidin-1-ium-1-yl)pentanamide
SMILESCC.CCCC(C(=O)Nc1c(C)cc(F)cc1C)[N+]1(C)CCCC1
InChIInChI=1S/C18H27FN2O.C2H6/c1-5-8-16(21(4)9-6-7-10-21)18(22)20-17-13(2)11-15(19)12-14(17)3;1-2/h11-12,16H,5-10H2,1-4H3;1-2H3/p+1
InChIKeyLPVIZFRTTMLBDG-UHFFFAOYSA-O
MW337.50 g/mol
LogP4.82
Rot. Bonds5

About ethane;N-(4-fluoro-2,6-dimethylphenyl)-2-(1-methylpyrrolidin-1-ium-1-yl)pentanamide

ethane;N-(4-fluoro-2,6-dimethylphenyl)-2-(1-methylpyrrolidin-1-ium-1-yl)pentanamide (PubChem CID 155693361) has the molecular formula C20H34FN2O+ and a molecular weight of 337.50 g/mol. Its IUPAC name is ethane;N-(4-fluoro-2,6-dimethylphenyl)-2-(1-methylpyrrolidin-1-ium-1-yl)pentanamide.

Molecular Properties

Compound Nameethane;N-(4-fluoro-2,6-dimethylphenyl)-2-(1-methylpyrrolidin-1-ium-1-yl)pentanamide
PubChem CID155693361
Molecular FormulaC20H34FN2O+
Molecular Weight337.50 g/mol
Exact Mass337.26
IUPAC Nameethane;N-(4-fluoro-2,6-dimethylphenyl)-2-(1-methylpyrrolidin-1-ium-1-yl)pentanamide
SMILESCC.CCCC(C(=O)Nc1c(C)cc(F)cc1C)[N+]1(C)CCCC1
InChIInChI=1S/C18H27FN2O.C2H6/c1-5-8-16(21(4)9-6-7-10-21)18(22)20-17-13(2)11-15(19)12-14(17)3;1-2/h11-12,16H,5-10H2,1-4H3;1-2H3/p+1
InChIKeyLPVIZFRTTMLBDG-UHFFFAOYSA-O
XLogP4.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.50
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylpiperidin-1-ium-1-yl)pentanamide
CID 155692392
ethyl 5-chloro-3-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)pentanoylamino]benzoate
CID 155693106
ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)pentanoylamino]-5-fluoro-3-methylbenzoate
CID 157472401
2-(1-ethylazepan-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)butanamide;toluene;yttrium
CID 161469239
2-(1-ethylpiperidin-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)butanamide;toluene;yttrium
CID 158460729
ethane;N-(4-fluoro-2,6-dimethylphenyl)-2,3-dipropyloctanamide;methanamine
CID 155693316
ethyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)piperidin-1-ium-1-yl]pentanoylamino]benzoate
CID 170269729
ethyl 5-chloro-3-methyl-2-[2-(1-methylpyrrolidin-1-ium-1-yl)butanoylamino]benzoate
CID 155692825
methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)pentanoylamino]-3,5-dimethylbenzoate
CID 157148530
[1-(4-fluoro-2,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium
CID 155692415
2-propyl-N-(2,4,6-trimethylphenyl)pentanamide
CID 11841490
N-(4-fluoro-2,6-dimethylphenyl)-1-(1-methylazepan-1-ium-1-yl)cyclobutane-1-carboxamide
CID 155692399

Frequently Asked Questions

What is the IUPAC name of ethane;N-(4-fluoro-2,6-dimethylphenyl)-2-(1-methylpyrrolidin-1-ium-1-yl)pentanamide?
The IUPAC name of ethane;N-(4-fluoro-2,6-dimethylphenyl)-2-(1-methylpyrrolidin-1-ium-1-yl)pentanamide (CID 155693361) is ethane;N-(4-fluoro-2,6-dimethylphenyl)-2-(1-methylpyrrolidin-1-ium-1-yl)pentanamide.
What is the SMILES notation for ethane;N-(4-fluoro-2,6-dimethylphenyl)-2-(1-methylpyrrolidin-1-ium-1-yl)pentanamide?
The canonical SMILES for ethane;N-(4-fluoro-2,6-dimethylphenyl)-2-(1-methylpyrrolidin-1-ium-1-yl)pentanamide is CC.CCCC(C(=O)Nc1c(C)cc(F)cc1C)[N+]1(C)CCCC1.
What is the InChIKey of ethane;N-(4-fluoro-2,6-dimethylphenyl)-2-(1-methylpyrrolidin-1-ium-1-yl)pentanamide?
The InChIKey is LPVIZFRTTMLBDG-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H27FN2O.C2H6/c1-5-8-16(21(4)9-6-7-10-21)18(22)20-17-13(2)11-15(19)12-14(17)3;1-2/h11-12,16H,5-10H2,1-4H3;1-2H3/p+1.
What are the key properties of ethane;N-(4-fluoro-2,6-dimethylphenyl)-2-(1-methylpyrrolidin-1-ium-1-yl)pentanamide?
ethane;N-(4-fluoro-2,6-dimethylphenyl)-2-(1-methylpyrrolidin-1-ium-1-yl)pentanamide has a molecular weight of 337.50 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(4-fluoro-2,6-dimethylphenyl)-2-(1-methylpyrrolidin-1-ium-1-yl)pentanamide is sourced from PubChem (CID 155693361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).