[1-[(2-ethoxycarbonyl-4-methoxy-6-methylphenyl)carbamoyl]cyclobutyl]-diethyl-ethylazanium

C22H34N2O4 — CID 162096456

IUPAC[1-[(2-ethoxycarbonyl-4-methoxy-6-methylphenyl)carbamoyl]cyclobutyl]-diethyl-ethylazanium
SMILESC[CH-][N+](CC)(CC)C1(C(=O)Nc2c(C)cc(OC)cc2C(=O)OCC)CCC1
InChIInChI=1S/C22H34N2O4/c1-7-24(8-2,9-3)22(12-11-13-22)21(26)23-19-16(5)14-17(27-6)15-18(19)20(25)28-10-4/h7,14-15H,8-13H2,1-6H3,(H,23,26)
InChIKeyCUPTWDNWYSMNJF-UHFFFAOYSA-N
MW390.52 g/mol
LogP4.08
Rot. Bonds9

About [1-[(2-ethoxycarbonyl-4-methoxy-6-methylphenyl)carbamoyl]cyclobutyl]-diethyl-ethylazanium

[1-[(2-ethoxycarbonyl-4-methoxy-6-methylphenyl)carbamoyl]cyclobutyl]-diethyl-ethylazanium (PubChem CID 162096456) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is [1-[(2-ethoxycarbonyl-4-methoxy-6-methylphenyl)carbamoyl]cyclobutyl]-diethyl-ethylazanium.

Molecular Properties

Compound Name[1-[(2-ethoxycarbonyl-4-methoxy-6-methylphenyl)carbamoyl]cyclobutyl]-diethyl-ethylazanium
PubChem CID162096456
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Name[1-[(2-ethoxycarbonyl-4-methoxy-6-methylphenyl)carbamoyl]cyclobutyl]-diethyl-ethylazanium
SMILESC[CH-][N+](CC)(CC)C1(C(=O)Nc2c(C)cc(OC)cc2C(=O)OCC)CCC1
InChIInChI=1S/C22H34N2O4/c1-7-24(8-2,9-3)22(12-11-13-22)21(26)23-19-16(5)14-17(27-6)15-18(19)20(25)28-10-4/h7,14-15H,8-13H2,1-6H3,(H,23,26)
InChIKeyCUPTWDNWYSMNJF-UHFFFAOYSA-N
XLogP4.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-methoxy-3-methyl-2-[[1-(1-methylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
CID 155693045
[1-[(4-methoxy-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-dimethyl-sulfidoazanium
CID 155692859
[1-[(4-chloro-2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-methylazanium
CID 155693014
ethyl 5-chloro-2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclobutanecarbonyl]amino]-3-methylbenzoate
CID 158469422
ethyl 2-[2-(dimethylamino)pentanoylamino]-5-methoxy-3-methylbenzoate;yttrium
CID 155692910
ethyl 3,5-dimethyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclobutanecarbonyl]amino]benzoate
CID 155693088
ethyl 2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-fluoro-3-methylbenzoate
CID 159875413
ethyl 3,5-dimethyl-2-[[1-(1-methylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
CID 155692947
methyl 2-[[2-(1-ethylpyrrolidin-1-ium-1-yl)acetyl]amino]-5-methoxy-3-methylbenzoate
CID 158369787
1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)cyclopropane-1-carboxamide;yttrium
CID 162140347
[1-[(2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269858
[1-[(2-ethoxycarbonyl-4-fluoro-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269875

Frequently Asked Questions

What is the IUPAC name of [1-[(2-ethoxycarbonyl-4-methoxy-6-methylphenyl)carbamoyl]cyclobutyl]-diethyl-ethylazanium?
The IUPAC name of [1-[(2-ethoxycarbonyl-4-methoxy-6-methylphenyl)carbamoyl]cyclobutyl]-diethyl-ethylazanium (CID 162096456) is [1-[(2-ethoxycarbonyl-4-methoxy-6-methylphenyl)carbamoyl]cyclobutyl]-diethyl-ethylazanium.
What is the SMILES notation for [1-[(2-ethoxycarbonyl-4-methoxy-6-methylphenyl)carbamoyl]cyclobutyl]-diethyl-ethylazanium?
The canonical SMILES for [1-[(2-ethoxycarbonyl-4-methoxy-6-methylphenyl)carbamoyl]cyclobutyl]-diethyl-ethylazanium is C[CH-][N+](CC)(CC)C1(C(=O)Nc2c(C)cc(OC)cc2C(=O)OCC)CCC1.
What is the InChIKey of [1-[(2-ethoxycarbonyl-4-methoxy-6-methylphenyl)carbamoyl]cyclobutyl]-diethyl-ethylazanium?
The InChIKey is CUPTWDNWYSMNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-7-24(8-2,9-3)22(12-11-13-22)21(26)23-19-16(5)14-17(27-6)15-18(19)20(25)28-10-4/h7,14-15H,8-13H2,1-6H3,(H,23,26).
What are the key properties of [1-[(2-ethoxycarbonyl-4-methoxy-6-methylphenyl)carbamoyl]cyclobutyl]-diethyl-ethylazanium?
[1-[(2-ethoxycarbonyl-4-methoxy-6-methylphenyl)carbamoyl]cyclobutyl]-diethyl-ethylazanium has a molecular weight of 390.52 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-ethoxycarbonyl-4-methoxy-6-methylphenyl)carbamoyl]cyclobutyl]-diethyl-ethylazanium is sourced from PubChem (CID 162096456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).