ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)pentanoylamino]-5-fluoro-3-methylbenzoate

C22H34FN2O3+ — CID 157472401

IUPACethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)pentanoylamino]-5-fluoro-3-methylbenzoate
SMILESCCCC(C(=O)Nc1c(C)cc(F)cc1C(=O)OCC)[N+]1(CC)CCCCC1
InChIInChI=1S/C22H33FN2O3/c1-5-11-19(25(6-2)12-9-8-10-13-25)21(26)24-20-16(4)14-17(23)15-18(20)22(27)28-7-3/h14-15,19H,5-13H2,1-4H3/p+1
InChIKeyOWIYBECXGPYSPO-UHFFFAOYSA-O
MW393.52 g/mol
LogP4.44
Rot. Bonds8

About ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)pentanoylamino]-5-fluoro-3-methylbenzoate

ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)pentanoylamino]-5-fluoro-3-methylbenzoate (PubChem CID 157472401) has the molecular formula C22H34FN2O3+ and a molecular weight of 393.52 g/mol. Its IUPAC name is ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)pentanoylamino]-5-fluoro-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)pentanoylamino]-5-fluoro-3-methylbenzoate
PubChem CID157472401
Molecular FormulaC22H34FN2O3+
Molecular Weight393.52 g/mol
Exact Mass393.25
IUPAC Nameethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)pentanoylamino]-5-fluoro-3-methylbenzoate
SMILESCCCC(C(=O)Nc1c(C)cc(F)cc1C(=O)OCC)[N+]1(CC)CCCCC1
InChIInChI=1S/C22H33FN2O3/c1-5-11-19(25(6-2)12-9-8-10-13-25)21(26)24-20-16(4)14-17(23)15-18(20)22(27)28-7-3/h14-15,19H,5-13H2,1-4H3/p+1
InChIKeyOWIYBECXGPYSPO-UHFFFAOYSA-O
XLogP4.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)piperidin-1-ium-1-yl]pentanoylamino]benzoate
CID 170269729
ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)butanoylamino]-3,5-dimethylbenzoate
CID 157472400
ethyl 2-[[2-(1-ethylpyrrolidin-1-ium-1-yl)acetyl]amino]-5-fluoro-3-methylbenzoate;bis(ethyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)butanoylamino]-5-fluoro-3-methylbenzoate);ethyl 2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclobutanecarbonyl]amino]-5-fluoro-3-methylbenzoate;ethyl 2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-fluoro-3-methylbenzoate;ethyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)pentanoylamino]-5-fluoro-3-methylbenzoate;ethyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)propanoylamino]-5-fluoro-3-methylbenzoate;heptakis(yttrium)
CID 159875411
ethyl 5-chloro-3-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)pentanoylamino]benzoate
CID 155693106
ethyl 5-methoxy-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]pentanoylamino]benzoate
CID 170269780
ethyl 2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-fluoro-3-methylbenzoate
CID 159875413
ethane;N-(4-fluoro-2,6-dimethylphenyl)-2-(1-methylpyrrolidin-1-ium-1-yl)pentanamide
CID 155693361
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
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)butanoylamino]-5-isocyano-3-methylbenzoate
CID 159934084
methyl 5-chloro-2-[[2-(1-ethylpyrrolidin-1-ium-1-yl)acetyl]amino]-3-methylbenzoate;bis(methyl 5-chloro-2-[2-(1-ethylpyrrolidin-1-ium-1-yl)butanoylamino]-3-methylbenzoate);methyl 5-chloro-2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclobutanecarbonyl]amino]-3-methylbenzoate;methyl 5-chloro-2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-3-methylbenzoate;methyl 5-chloro-2-[2-(1-ethylpyrrolidin-1-ium-1-yl)pentanoylamino]-3-methylbenzoate;methyl 5-chloro-2-[2-(1-ethylpyrrolidin-1-ium-1-yl)propanoylamino]-3-methylbenzoate;methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)butanoylamino]-5-fluoro-3-methylbenzoate;methyl 2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclobutanecarbonyl]amino]-5-fluoro-3-methylbenzoate;nonakis(yttrium)
CID 161379528

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)pentanoylamino]-5-fluoro-3-methylbenzoate?
The IUPAC name of ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)pentanoylamino]-5-fluoro-3-methylbenzoate (CID 157472401) is ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)pentanoylamino]-5-fluoro-3-methylbenzoate.
What is the SMILES notation for ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)pentanoylamino]-5-fluoro-3-methylbenzoate?
The canonical SMILES for ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)pentanoylamino]-5-fluoro-3-methylbenzoate is CCCC(C(=O)Nc1c(C)cc(F)cc1C(=O)OCC)[N+]1(CC)CCCCC1.
What is the InChIKey of ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)pentanoylamino]-5-fluoro-3-methylbenzoate?
The InChIKey is OWIYBECXGPYSPO-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H33FN2O3/c1-5-11-19(25(6-2)12-9-8-10-13-25)21(26)24-20-16(4)14-17(23)15-18(20)22(27)28-7-3/h14-15,19H,5-13H2,1-4H3/p+1.
What are the key properties of ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)pentanoylamino]-5-fluoro-3-methylbenzoate?
ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)pentanoylamino]-5-fluoro-3-methylbenzoate has a molecular weight of 393.52 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)pentanoylamino]-5-fluoro-3-methylbenzoate is sourced from PubChem (CID 157472401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).