ethyl 5-methoxy-3-methyl-2-[[1-(1-methylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate

C21H31N2O4+ — CID 155693045

IUPACethyl 5-methoxy-3-methyl-2-[[1-(1-methylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
SMILESCCOC(=O)c1cc(OC)cc(C)c1NC(=O)C1([N+]2(C)CCCCC2)CC1
InChIInChI=1S/C21H30N2O4/c1-5-27-19(24)17-14-16(26-4)13-15(2)18(17)22-20(25)21(9-10-21)23(3)11-7-6-8-12-23/h13-14H,5-12H2,1-4H3/p+1
InChIKeySZWZUJWYZMXKNG-UHFFFAOYSA-O
MW375.49 g/mol
LogP3.28
Rot. Bonds6

About ethyl 5-methoxy-3-methyl-2-[[1-(1-methylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate

ethyl 5-methoxy-3-methyl-2-[[1-(1-methylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate (PubChem CID 155693045) has the molecular formula C21H31N2O4+ and a molecular weight of 375.49 g/mol. Its IUPAC name is ethyl 5-methoxy-3-methyl-2-[[1-(1-methylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 5-methoxy-3-methyl-2-[[1-(1-methylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
PubChem CID155693045
Molecular FormulaC21H31N2O4+
Molecular Weight375.49 g/mol
Exact Mass375.23
IUPAC Nameethyl 5-methoxy-3-methyl-2-[[1-(1-methylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
SMILESCCOC(=O)c1cc(OC)cc(C)c1NC(=O)C1([N+]2(C)CCCCC2)CC1
InChIInChI=1S/C21H30N2O4/c1-5-27-19(24)17-14-16(26-4)13-15(2)18(17)22-20(25)21(9-10-21)23(3)11-7-6-8-12-23/h13-14H,5-12H2,1-4H3/p+1
InChIKeySZWZUJWYZMXKNG-UHFFFAOYSA-O
XLogP3.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3,5-dimethyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclobutanecarbonyl]amino]benzoate
CID 155693088
1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)cyclopropane-1-carboxamide;yttrium
CID 162140347
ethyl 2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-fluoro-3-methylbenzoate
CID 159875413
methyl 3-methyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
CID 155692835
[1-[(2-ethoxycarbonyl-4-methoxy-6-methylphenyl)carbamoyl]cyclobutyl]-diethyl-ethylazanium
CID 162096456
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-[[2-(1-ethylpyrrolidin-1-ium-1-yl)acetyl]amino]-5-methoxy-3-methylbenzoate
CID 158369787
N-(4-fluoro-2,6-dimethylphenyl)-1-(1-methylazepan-1-ium-1-yl)cyclobutane-1-carboxamide
CID 155692399
methyl 2-[[1-(1-ethylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-isocyano-3-methylbenzoate
CID 157152484
[1-[(4-methoxy-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-dimethyl-sulfidoazanium
CID 155692859

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methoxy-3-methyl-2-[[1-(1-methylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate?
The IUPAC name of ethyl 5-methoxy-3-methyl-2-[[1-(1-methylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate (CID 155693045) is ethyl 5-methoxy-3-methyl-2-[[1-(1-methylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate.
What is the SMILES notation for ethyl 5-methoxy-3-methyl-2-[[1-(1-methylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate?
The canonical SMILES for ethyl 5-methoxy-3-methyl-2-[[1-(1-methylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate is CCOC(=O)c1cc(OC)cc(C)c1NC(=O)C1([N+]2(C)CCCCC2)CC1.
What is the InChIKey of ethyl 5-methoxy-3-methyl-2-[[1-(1-methylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate?
The InChIKey is SZWZUJWYZMXKNG-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H30N2O4/c1-5-27-19(24)17-14-16(26-4)13-15(2)18(17)22-20(25)21(9-10-21)23(3)11-7-6-8-12-23/h13-14H,5-12H2,1-4H3/p+1.
What are the key properties of ethyl 5-methoxy-3-methyl-2-[[1-(1-methylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate?
ethyl 5-methoxy-3-methyl-2-[[1-(1-methylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate has a molecular weight of 375.49 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methoxy-3-methyl-2-[[1-(1-methylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate is sourced from PubChem (CID 155693045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).