1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium

C20H30FN2OY+ — CID 158491932

IUPAC1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium
SMILESCC[N+]1(C2(C(=O)Nc3c(C)cc(F)cc3C)CCC2)CCCCC1.[Y]
InChIInChI=1S/C20H29FN2O.Y/c1-4-23(11-6-5-7-12-23)20(9-8-10-20)19(24)22-18-15(2)13-17(21)14-16(18)3;/h13-14H,4-12H2,1-3H3;/p+1
InChIKeyRVMHKTKIWIEARU-UHFFFAOYSA-O
MW422.38 g/mol
LogP4.32
Rot. Bonds4

About 1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium

1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium (PubChem CID 158491932) has the molecular formula C20H30FN2OY+ and a molecular weight of 422.38 g/mol. Its IUPAC name is 1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium.

Molecular Properties

Compound Name1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium
PubChem CID158491932
Molecular FormulaC20H30FN2OY+
Molecular Weight422.38 g/mol
Exact Mass422.14
IUPAC Name1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium
SMILESCC[N+]1(C2(C(=O)Nc3c(C)cc(F)cc3C)CCC2)CCCCC1.[Y]
InChIInChI=1S/C20H29FN2O.Y/c1-4-23(11-6-5-7-12-23)20(9-8-10-20)19(24)22-18-15(2)13-17(21)14-16(18)3;/h13-14H,4-12H2,1-3H3;/p+1
InChIKeyRVMHKTKIWIEARU-UHFFFAOYSA-O
XLogP4.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 54.32
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

1-(1-ethylazepan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium
CID 158253564
1-(1-ethylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclopropane-1-carboxamide
CID 159612889
1-(1-ethylazepan-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclopropane-1-carboxamide
CID 160848987
N-(4-fluoro-2,6-dimethylphenyl)-1-(1-methylazepan-1-ium-1-yl)cyclobutane-1-carboxamide
CID 155692399
ethyl 2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-fluoro-3-methylbenzoate
CID 159875413
1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)cyclopropane-1-carboxamide;yttrium
CID 162140347
1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)cyclopropane-1-carboxamide
CID 159733317
methyl 2-[[1-(1-ethylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]-3,5-dimethylbenzoate
CID 157440074
ethyl 5-chloro-2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclobutanecarbonyl]amino]-3-methylbenzoate
CID 158469422
methyl 2-[[1-(1-ethylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-isocyano-3-methylbenzoate
CID 157152484
ethyl 5-fluoro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate
CID 170269760
ethyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-methanidyl-methylphosphanium;yttrium
CID 161293843

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium?
The IUPAC name of 1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium (CID 158491932) is 1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium.
What is the SMILES notation for 1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium?
The canonical SMILES for 1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium is CC[N+]1(C2(C(=O)Nc3c(C)cc(F)cc3C)CCC2)CCCCC1.[Y].
What is the InChIKey of 1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium?
The InChIKey is RVMHKTKIWIEARU-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H29FN2O.Y/c1-4-23(11-6-5-7-12-23)20(9-8-10-20)19(24)22-18-15(2)13-17(21)14-16(18)3;/h13-14H,4-12H2,1-3H3;/p+1.
What are the key properties of 1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium?
1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium has a molecular weight of 422.38 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium is sourced from PubChem (CID 158491932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).