ethyl 3,5-dimethyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclobutanecarbonyl]amino]benzoate

C23H35N2O3+ — CID 155693088

IUPACethyl 3,5-dimethyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclobutanecarbonyl]amino]benzoate
SMILESCCOC(=O)c1cc(C)cc(C)c1NC(=O)C1([N+]2(C)CCCCCC2)CCC1
InChIInChI=1S/C23H34N2O3/c1-5-28-21(26)19-16-17(2)15-18(3)20(19)24-22(27)23(11-10-12-23)25(4)13-8-6-7-9-14-25/h15-16H,5-14H2,1-4H3/p+1
InChIKeyXFTNVMCJJJXDAB-UHFFFAOYSA-O
MW387.54 g/mol
LogP4.36
Rot. Bonds5

About ethyl 3,5-dimethyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclobutanecarbonyl]amino]benzoate

ethyl 3,5-dimethyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclobutanecarbonyl]amino]benzoate (PubChem CID 155693088) has the molecular formula C23H35N2O3+ and a molecular weight of 387.54 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclobutanecarbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclobutanecarbonyl]amino]benzoate
PubChem CID155693088
Molecular FormulaC23H35N2O3+
Molecular Weight387.54 g/mol
Exact Mass387.26
IUPAC Nameethyl 3,5-dimethyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclobutanecarbonyl]amino]benzoate
SMILESCCOC(=O)c1cc(C)cc(C)c1NC(=O)C1([N+]2(C)CCCCCC2)CCC1
InChIInChI=1S/C23H34N2O3/c1-5-28-21(26)19-16-17(2)15-18(3)20(19)24-22(27)23(11-10-12-23)25(4)13-8-6-7-9-14-25/h15-16H,5-14H2,1-4H3/p+1
InChIKeyXFTNVMCJJJXDAB-UHFFFAOYSA-O
XLogP4.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.54
LogP ≤ 54.36
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 3,5-dimethyl-2-[[1-(1-methylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
CID 155692947
ethyl 5-methoxy-3-methyl-2-[[1-(1-methylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
CID 155693045
ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate
CID 170269752
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
ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate
CID 170269795
N-(4-fluoro-2,6-dimethylphenyl)-1-(1-methylazepan-1-ium-1-yl)cyclobutane-1-carboxamide
CID 155692399
methyl 5-chloro-3-methyl-2-[[1-(1-methylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
CID 155693085
ethyl 2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-fluoro-3-methylbenzoate
CID 159875413
ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)butanoylamino]-3,5-dimethylbenzoate
CID 157472400
methyl 3-methyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
CID 155692835
1-(1-ethylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclopropane-1-carboxamide
CID 159612889

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclobutanecarbonyl]amino]benzoate?
The IUPAC name of ethyl 3,5-dimethyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclobutanecarbonyl]amino]benzoate (CID 155693088) is ethyl 3,5-dimethyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclobutanecarbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3,5-dimethyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclobutanecarbonyl]amino]benzoate?
The canonical SMILES for ethyl 3,5-dimethyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclobutanecarbonyl]amino]benzoate is CCOC(=O)c1cc(C)cc(C)c1NC(=O)C1([N+]2(C)CCCCCC2)CCC1.
What is the InChIKey of ethyl 3,5-dimethyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclobutanecarbonyl]amino]benzoate?
The InChIKey is XFTNVMCJJJXDAB-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H34N2O3/c1-5-28-21(26)19-16-17(2)15-18(3)20(19)24-22(27)23(11-10-12-23)25(4)13-8-6-7-9-14-25/h15-16H,5-14H2,1-4H3/p+1.
What are the key properties of ethyl 3,5-dimethyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclobutanecarbonyl]amino]benzoate?
ethyl 3,5-dimethyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclobutanecarbonyl]amino]benzoate has a molecular weight of 387.54 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclobutanecarbonyl]amino]benzoate is sourced from PubChem (CID 155693088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).