N-(2,6-dimethylphenyl)-2-[1-[(2-fluorophenyl)methyl]piperidin-1-ium-1-yl]butanamide

C24H32FN2O+ — CID 155615028

IUPACN-(2,6-dimethylphenyl)-2-[1-[(2-fluorophenyl)methyl]piperidin-1-ium-1-yl]butanamide
SMILESCCC(C(=O)Nc1c(C)cccc1C)[N+]1(Cc2ccccc2F)CCCCC1
InChIInChI=1S/C24H31FN2O/c1-4-22(24(28)26-23-18(2)11-10-12-19(23)3)27(15-8-5-9-16-27)17-20-13-6-7-14-21(20)25/h6-7,10-14,22H,4-5,8-9,15-17H2,1-3H3/p+1
InChIKeyQVYAIUDBLGVDKI-UHFFFAOYSA-O
MW383.53 g/mol
LogP5.36
Rot. Bonds6

About N-(2,6-dimethylphenyl)-2-[1-[(2-fluorophenyl)methyl]piperidin-1-ium-1-yl]butanamide

N-(2,6-dimethylphenyl)-2-[1-[(2-fluorophenyl)methyl]piperidin-1-ium-1-yl]butanamide (PubChem CID 155615028) has the molecular formula C24H32FN2O+ and a molecular weight of 383.53 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[1-[(2-fluorophenyl)methyl]piperidin-1-ium-1-yl]butanamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[1-[(2-fluorophenyl)methyl]piperidin-1-ium-1-yl]butanamide
PubChem CID155615028
Molecular FormulaC24H32FN2O+
Molecular Weight383.53 g/mol
Exact Mass383.25
IUPAC NameN-(2,6-dimethylphenyl)-2-[1-[(2-fluorophenyl)methyl]piperidin-1-ium-1-yl]butanamide
SMILESCCC(C(=O)Nc1c(C)cccc1C)[N+]1(Cc2ccccc2F)CCCCC1
InChIInChI=1S/C24H31FN2O/c1-4-22(24(28)26-23-18(2)11-10-12-19(23)3)27(15-8-5-9-16-27)17-20-13-6-7-14-21(20)25/h6-7,10-14,22H,4-5,8-9,15-17H2,1-3H3/p+1
InChIKeyQVYAIUDBLGVDKI-UHFFFAOYSA-O
XLogP5.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.53
LogP ≤ 55.36
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-(2,6-dimethylphenyl)-2-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide
CID 155100164
2-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide
CID 155615004
N-(2,6-dimethylphenyl)-2-[1-(thiophen-3-ylmethyl)piperidin-1-ium-1-yl]butanamide
CID 155614984
bis(N-(2,6-dimethylphenyl)-2-[1-[(3-hydroxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide);carbonate
CID 155100257
2-[1-[(3-cyanophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide
CID 155615027
2-(1-benzylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)butanamide bromide
CID 155100270
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
2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide;toluene;yttrium
CID 157178526
2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)butanamide;yttrium
CID 161223193
methyl 3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]butanoylamino]benzoate
CID 170269593
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8958308

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[1-[(2-fluorophenyl)methyl]piperidin-1-ium-1-yl]butanamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[1-[(2-fluorophenyl)methyl]piperidin-1-ium-1-yl]butanamide (CID 155615028) is N-(2,6-dimethylphenyl)-2-[1-[(2-fluorophenyl)methyl]piperidin-1-ium-1-yl]butanamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[1-[(2-fluorophenyl)methyl]piperidin-1-ium-1-yl]butanamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[1-[(2-fluorophenyl)methyl]piperidin-1-ium-1-yl]butanamide is CCC(C(=O)Nc1c(C)cccc1C)[N+]1(Cc2ccccc2F)CCCCC1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[1-[(2-fluorophenyl)methyl]piperidin-1-ium-1-yl]butanamide?
The InChIKey is QVYAIUDBLGVDKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H31FN2O/c1-4-22(24(28)26-23-18(2)11-10-12-19(23)3)27(15-8-5-9-16-27)17-20-13-6-7-14-21(20)25/h6-7,10-14,22H,4-5,8-9,15-17H2,1-3H3/p+1.
What are the key properties of N-(2,6-dimethylphenyl)-2-[1-[(2-fluorophenyl)methyl]piperidin-1-ium-1-yl]butanamide?
N-(2,6-dimethylphenyl)-2-[1-[(2-fluorophenyl)methyl]piperidin-1-ium-1-yl]butanamide has a molecular weight of 383.53 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[1-[(2-fluorophenyl)methyl]piperidin-1-ium-1-yl]butanamide is sourced from PubChem (CID 155615028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).