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

C31H41N2O5+ — CID 170269752

IUPACethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate
SMILESCCOC(=O)c1cc(C)cc(C)c1NC(=O)C1([N+]2(CC(=O)OCc3ccccc3)CCCCCC2)CCC1
InChIInChI=1S/C31H40N2O5/c1-4-37-29(35)26-20-23(2)19-24(3)28(26)32-30(36)31(15-12-16-31)33(17-10-5-6-11-18-33)21-27(34)38-22-25-13-8-7-9-14-25/h7-9,13-14,19-20H,4-6,10-12,15-18,21-22H2,1-3H3/p+1
InChIKeyRPUILCISMUKJBS-UHFFFAOYSA-O
MW521.68 g/mol
LogP5.48
Rot. Bonds9

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

ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate (PubChem CID 170269752) has the molecular formula C31H41N2O5+ and a molecular weight of 521.68 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate
PubChem CID170269752
Molecular FormulaC31H41N2O5+
Molecular Weight521.68 g/mol
Exact Mass521.30
IUPAC Nameethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate
SMILESCCOC(=O)c1cc(C)cc(C)c1NC(=O)C1([N+]2(CC(=O)OCc3ccccc3)CCCCCC2)CCC1
InChIInChI=1S/C31H40N2O5/c1-4-37-29(35)26-20-23(2)19-24(3)28(26)32-30(36)31(15-12-16-31)33(17-10-5-6-11-18-33)21-27(34)38-22-25-13-8-7-9-14-25/h7-9,13-14,19-20H,4-6,10-12,15-18,21-22H2,1-3H3/p+1
InChIKeyRPUILCISMUKJBS-UHFFFAOYSA-O
XLogP5.48
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.68
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate
CID 170269795
methyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate
CID 170269548
ethyl 5-fluoro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate
CID 170269760
methyl 5-chloro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)piperidin-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate
CID 170269528
methyl 5-chloro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate
CID 170269571
ethyl 3,5-dimethyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclobutanecarbonyl]amino]benzoate
CID 155693088
ethyl 3,5-dimethyl-2-[[1-(1-methylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
CID 155692947
ethyl 5-chloro-2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclobutanecarbonyl]amino]-3-methylbenzoate
CID 158469422
[1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxopropan-2-yl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269831
ethyl 2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-fluoro-3-methylbenzoate
CID 159875413
[1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxopropan-2-yl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269871
ethyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)piperidin-1-ium-1-yl]pentanoylamino]benzoate
CID 170269729

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate?
The IUPAC name of ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate (CID 170269752) is ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate?
The canonical SMILES for ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate is CCOC(=O)c1cc(C)cc(C)c1NC(=O)C1([N+]2(CC(=O)OCc3ccccc3)CCCCCC2)CCC1.
What is the InChIKey of ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate?
The InChIKey is RPUILCISMUKJBS-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H40N2O5/c1-4-37-29(35)26-20-23(2)19-24(3)28(26)32-30(36)31(15-12-16-31)33(17-10-5-6-11-18-33)21-27(34)38-22-25-13-8-7-9-14-25/h7-9,13-14,19-20H,4-6,10-12,15-18,21-22H2,1-3H3/p+1.
What are the key properties of ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate?
ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate has a molecular weight of 521.68 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate is sourced from PubChem (CID 170269752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).