[1-[(2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium

C28H37N2O5+ — CID 170269858

IUPAC[1-[(2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
SMILESCCOC(=O)c1cccc(C)c1NC(=O)C1([N+](CC)(CC)CC(=O)OCc2ccccc2)CCC1
InChIInChI=1S/C28H36N2O5/c1-5-30(6-2,19-24(31)35-20-22-14-9-8-10-15-22)28(17-12-18-28)27(33)29-25-21(4)13-11-16-23(25)26(32)34-7-3/h8-11,13-16H,5-7,12,17-20H2,1-4H3/p+1
InChIKeyNPFPLBLEKFLEEL-UHFFFAOYSA-O
MW481.61 g/mol
LogP4.63
Rot. Bonds11

About [1-[(2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium

[1-[(2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium (PubChem CID 170269858) has the molecular formula C28H37N2O5+ and a molecular weight of 481.61 g/mol. Its IUPAC name is [1-[(2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium.

Molecular Properties

Compound Name[1-[(2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
PubChem CID170269858
Molecular FormulaC28H37N2O5+
Molecular Weight481.61 g/mol
Exact Mass481.27
IUPAC Name[1-[(2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
SMILESCCOC(=O)c1cccc(C)c1NC(=O)C1([N+](CC)(CC)CC(=O)OCc2ccccc2)CCC1
InChIInChI=1S/C28H36N2O5/c1-5-30(6-2,19-24(31)35-20-22-14-9-8-10-15-22)28(17-12-18-28)27(33)29-25-21(4)13-11-16-23(25)26(32)34-7-3/h8-11,13-16H,5-7,12,17-20H2,1-4H3/p+1
InChIKeyNPFPLBLEKFLEEL-UHFFFAOYSA-O
XLogP4.63
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 54.63
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

[1-[(2-ethoxycarbonyl-4-fluoro-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269875
diethyl-[1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269678
ethyl 2-[[1-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]cyclopropanecarbonyl]amino]-3-methylbenzoate
CID 155115267
[1-[(4-chloro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269653
ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate
CID 170269752
ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate
CID 170269795
[1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxopropan-2-yl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269871
ethyl 5-fluoro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate
CID 170269760
[2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269884
methyl 3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]butanoylamino]benzoate
CID 170269593
[1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxopropan-2-yl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269831
benzyl 2-(2-ethoxycarbonylphenyl)-6-methylbenzoate
CID 170993079

Frequently Asked Questions

What is the IUPAC name of [1-[(2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium?
The IUPAC name of [1-[(2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium (CID 170269858) is [1-[(2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium.
What is the SMILES notation for [1-[(2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium?
The canonical SMILES for [1-[(2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium is CCOC(=O)c1cccc(C)c1NC(=O)C1([N+](CC)(CC)CC(=O)OCc2ccccc2)CCC1.
What is the InChIKey of [1-[(2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium?
The InChIKey is NPFPLBLEKFLEEL-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H36N2O5/c1-5-30(6-2,19-24(31)35-20-22-14-9-8-10-15-22)28(17-12-18-28)27(33)29-25-21(4)13-11-16-23(25)26(32)34-7-3/h8-11,13-16H,5-7,12,17-20H2,1-4H3/p+1.
What are the key properties of [1-[(2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium?
[1-[(2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium has a molecular weight of 481.61 g/mol, XLogP of 4.63, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium is sourced from PubChem (CID 170269858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).