ethyl 5-chloro-3-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)pentanoylamino]benzoate

C21H32ClN2O3+ — CID 155693106

IUPACethyl 5-chloro-3-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)pentanoylamino]benzoate
SMILESCCCC(C(=O)Nc1c(C)cc(Cl)cc1C(=O)OCC)[N+]1(C)CCCCC1
InChIInChI=1S/C21H31ClN2O3/c1-5-10-18(24(4)11-8-7-9-12-24)20(25)23-19-15(3)13-16(22)14-17(19)21(26)27-6-2/h13-14,18H,5-12H2,1-4H3/p+1
InChIKeyWTKMEIGABCJEHC-UHFFFAOYSA-O
MW395.95 g/mol
LogP4.56
Rot. Bonds7

About ethyl 5-chloro-3-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)pentanoylamino]benzoate

ethyl 5-chloro-3-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)pentanoylamino]benzoate (PubChem CID 155693106) has the molecular formula C21H32ClN2O3+ and a molecular weight of 395.95 g/mol. Its IUPAC name is ethyl 5-chloro-3-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)pentanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 5-chloro-3-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)pentanoylamino]benzoate
PubChem CID155693106
Molecular FormulaC21H32ClN2O3+
Molecular Weight395.95 g/mol
Exact Mass395.21
IUPAC Nameethyl 5-chloro-3-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)pentanoylamino]benzoate
SMILESCCCC(C(=O)Nc1c(C)cc(Cl)cc1C(=O)OCC)[N+]1(C)CCCCC1
InChIInChI=1S/C21H31ClN2O3/c1-5-10-18(24(4)11-8-7-9-12-24)20(25)23-19-15(3)13-16(22)14-17(19)21(26)27-6-2/h13-14,18H,5-12H2,1-4H3/p+1
InChIKeyWTKMEIGABCJEHC-UHFFFAOYSA-O
XLogP4.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.95
LogP ≤ 54.56
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-chloro-3-methyl-2-[2-(1-methylpyrrolidin-1-ium-1-yl)butanoylamino]benzoate
CID 155692825
ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)pentanoylamino]-5-fluoro-3-methylbenzoate
CID 157472401
[1-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium;yttrium
CID 155692841
ethyl 5-chloro-2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate
CID 160989260
ethane;N-(4-fluoro-2,6-dimethylphenyl)-2-(1-methylpyrrolidin-1-ium-1-yl)pentanamide
CID 155693361
N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylpiperidin-1-ium-1-yl)pentanamide
CID 155692392
ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)butanoylamino]-3,5-dimethylbenzoate
CID 157472400
ethyl 5-chloro-2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclobutanecarbonyl]amino]-3-methylbenzoate
CID 158469422
methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)pentanoylamino]-3,5-dimethylbenzoate
CID 157148530
ethyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)piperidin-1-ium-1-yl]pentanoylamino]benzoate
CID 170269729
ethyl 5-methoxy-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]pentanoylamino]benzoate
CID 170269780
[2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-triethylazanium
CID 161410080

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-3-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)pentanoylamino]benzoate?
The IUPAC name of ethyl 5-chloro-3-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)pentanoylamino]benzoate (CID 155693106) is ethyl 5-chloro-3-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)pentanoylamino]benzoate.
What is the SMILES notation for ethyl 5-chloro-3-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)pentanoylamino]benzoate?
The canonical SMILES for ethyl 5-chloro-3-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)pentanoylamino]benzoate is CCCC(C(=O)Nc1c(C)cc(Cl)cc1C(=O)OCC)[N+]1(C)CCCCC1.
What is the InChIKey of ethyl 5-chloro-3-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)pentanoylamino]benzoate?
The InChIKey is WTKMEIGABCJEHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H31ClN2O3/c1-5-10-18(24(4)11-8-7-9-12-24)20(25)23-19-15(3)13-16(22)14-17(19)21(26)27-6-2/h13-14,18H,5-12H2,1-4H3/p+1.
What are the key properties of ethyl 5-chloro-3-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)pentanoylamino]benzoate?
ethyl 5-chloro-3-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)pentanoylamino]benzoate has a molecular weight of 395.95 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-3-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)pentanoylamino]benzoate is sourced from PubChem (CID 155693106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).