ethyl 5-chloro-3-methyl-2-[2-(1-methylpyrrolidin-1-ium-1-yl)butanoylamino]benzoate

C19H28ClN2O3+ — CID 155692825

IUPACethyl 5-chloro-3-methyl-2-[2-(1-methylpyrrolidin-1-ium-1-yl)butanoylamino]benzoate
SMILESCCOC(=O)c1cc(Cl)cc(C)c1NC(=O)C(CC)[N+]1(C)CCCC1
InChIInChI=1S/C19H27ClN2O3/c1-5-16(22(4)9-7-8-10-22)18(23)21-17-13(3)11-14(20)12-15(17)19(24)25-6-2/h11-12,16H,5-10H2,1-4H3/p+1
InChIKeyXRYROJHEVAXRPV-UHFFFAOYSA-O
MW367.90 g/mol
LogP3.78
Rot. Bonds6

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

ethyl 5-chloro-3-methyl-2-[2-(1-methylpyrrolidin-1-ium-1-yl)butanoylamino]benzoate (PubChem CID 155692825) has the molecular formula C19H28ClN2O3+ and a molecular weight of 367.90 g/mol. Its IUPAC name is ethyl 5-chloro-3-methyl-2-[2-(1-methylpyrrolidin-1-ium-1-yl)butanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 5-chloro-3-methyl-2-[2-(1-methylpyrrolidin-1-ium-1-yl)butanoylamino]benzoate
PubChem CID155692825
Molecular FormulaC19H28ClN2O3+
Molecular Weight367.90 g/mol
Exact Mass367.18
IUPAC Nameethyl 5-chloro-3-methyl-2-[2-(1-methylpyrrolidin-1-ium-1-yl)butanoylamino]benzoate
SMILESCCOC(=O)c1cc(Cl)cc(C)c1NC(=O)C(CC)[N+]1(C)CCCC1
InChIInChI=1S/C19H27ClN2O3/c1-5-16(22(4)9-7-8-10-22)18(23)21-17-13(3)11-14(20)12-15(17)19(24)25-6-2/h11-12,16H,5-10H2,1-4H3/p+1
InChIKeyXRYROJHEVAXRPV-UHFFFAOYSA-O
XLogP3.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.90
LogP ≤ 53.78
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-methylpiperidin-1-ium-1-yl)pentanoylamino]benzoate
CID 155693106
ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)butanoylamino]-3,5-dimethylbenzoate
CID 157472400
ethyl 5-chloro-2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate
CID 160989260
ethyl 5-chloro-2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclobutanecarbonyl]amino]-3-methylbenzoate
CID 158469422
[1-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium;yttrium
CID 155692841
ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)pentanoylamino]-5-fluoro-3-methylbenzoate
CID 157472401
[2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-triethylazanium
CID 161410080
[1-[(4-chloro-2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-methylazanium
CID 155693014
methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)butanoylamino]-5-isocyano-3-methylbenzoate
CID 159934084
ethane;N-(4-fluoro-2,6-dimethylphenyl)-2-(1-methylpyrrolidin-1-ium-1-yl)pentanamide
CID 155693361
ethyl 3,5-dimethyl-2-[[1-(1-methylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
CID 155692947
ethyl 3,5-dimethyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclobutanecarbonyl]amino]benzoate
CID 155693088

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-3-methyl-2-[2-(1-methylpyrrolidin-1-ium-1-yl)butanoylamino]benzoate?
The IUPAC name of ethyl 5-chloro-3-methyl-2-[2-(1-methylpyrrolidin-1-ium-1-yl)butanoylamino]benzoate (CID 155692825) is ethyl 5-chloro-3-methyl-2-[2-(1-methylpyrrolidin-1-ium-1-yl)butanoylamino]benzoate.
What is the SMILES notation for ethyl 5-chloro-3-methyl-2-[2-(1-methylpyrrolidin-1-ium-1-yl)butanoylamino]benzoate?
The canonical SMILES for ethyl 5-chloro-3-methyl-2-[2-(1-methylpyrrolidin-1-ium-1-yl)butanoylamino]benzoate is CCOC(=O)c1cc(Cl)cc(C)c1NC(=O)C(CC)[N+]1(C)CCCC1.
What is the InChIKey of ethyl 5-chloro-3-methyl-2-[2-(1-methylpyrrolidin-1-ium-1-yl)butanoylamino]benzoate?
The InChIKey is XRYROJHEVAXRPV-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H27ClN2O3/c1-5-16(22(4)9-7-8-10-22)18(23)21-17-13(3)11-14(20)12-15(17)19(24)25-6-2/h11-12,16H,5-10H2,1-4H3/p+1.
What are the key properties of ethyl 5-chloro-3-methyl-2-[2-(1-methylpyrrolidin-1-ium-1-yl)butanoylamino]benzoate?
ethyl 5-chloro-3-methyl-2-[2-(1-methylpyrrolidin-1-ium-1-yl)butanoylamino]benzoate has a molecular weight of 367.90 g/mol, XLogP of 3.78, 6 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-methylpyrrolidin-1-ium-1-yl)butanoylamino]benzoate is sourced from PubChem (CID 155692825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).