[2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

C20H24N2O5 — CID 9346731

IUPAC[2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCC(C)(C)c1ccc(OCCNC(=O)COC(=O)c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/C20H24N2O5/c1-20(2,3)16-4-6-17(7-5-16)26-13-10-21-18(23)14-27-19(24)15-8-11-22(25)12-9-15/h4-9,11-12H,10,13-14H2,1-3H3,(H,21,23)
InChIKeyAWIQDIQUBNHLIH-UHFFFAOYSA-N
MW372.42 g/mol
LogP1.97
Rot. Bonds7

About [2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

[2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 9346731) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is [2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID9346731
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name[2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCC(C)(C)c1ccc(OCCNC(=O)COC(=O)c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/C20H24N2O5/c1-20(2,3)16-4-6-17(7-5-16)26-13-10-21-18(23)14-27-19(24)15-8-11-22(25)12-9-15/h4-9,11-12H,10,13-14H2,1-3H3,(H,21,23)
InChIKeyAWIQDIQUBNHLIH-UHFFFAOYSA-N
XLogP1.97
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methoxyethylamino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2631759
[2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl] pyrazine-2-carboxylate
CID 9196636
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2417901
[2-oxo-2-(2-phenoxyethylamino)ethyl] 4-benzoylbenzoate
CID 8534586
[2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8566829
[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845463
[2-(benzylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834058
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9346662
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-tert-butylbenzoate
CID 7500839
4-(aminomethyl)-N-[2-(4-tert-butylphenoxy)ethyl]benzamide
CID 119271557
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 27928826
N-[2-(4-tert-butylphenoxy)ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetamide
CID 100561035

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 9346731) is [2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is CC(C)(C)c1ccc(OCCNC(=O)COC(=O)c2cc[n+]([O-])cc2)cc1.
What is the InChIKey of [2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is AWIQDIQUBNHLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-20(2,3)16-4-6-17(7-5-16)26-13-10-21-18(23)14-27-19(24)15-8-11-22(25)12-9-15/h4-9,11-12H,10,13-14H2,1-3H3,(H,21,23).
What are the key properties of [2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 372.42 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 9346731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).