diethyl-[2-[(E)-[phenyl(pyridin-3-yl)methylidene]amino]oxyethyl]azanium;2-hydroxy-2-oxoacetate

C20H25N3O5 — CID 5361557

IUPACdiethyl-[2-[(E)-[phenyl(pyridin-3-yl)methylidene]amino]oxyethyl]azanium;2-hydroxy-2-oxoacetate
SMILESCC[NH+](CC)CCO/N=C(\c1ccccc1)c1cccnc1.O=C([O-])C(=O)O
InChIInChI=1S/C18H23N3O.C2H2O4/c1-3-21(4-2)13-14-22-20-18(16-9-6-5-7-10-16)17-11-8-12-19-15-17;3-1(4)2(5)6/h5-12,15H,3-4,13-14H2,1-2H3;(H,3,4)(H,5,6)/b20-18+;
InChIKeyGJESBVXHWDYJSA-KPJFUTMLSA-N
MW387.44 g/mol
LogP-0.40
Rot. Bonds8

About diethyl-[2-[(E)-[phenyl(pyridin-3-yl)methylidene]amino]oxyethyl]azanium;2-hydroxy-2-oxoacetate

diethyl-[2-[(E)-[phenyl(pyridin-3-yl)methylidene]amino]oxyethyl]azanium;2-hydroxy-2-oxoacetate (PubChem CID 5361557) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is diethyl-[2-[(E)-[phenyl(pyridin-3-yl)methylidene]amino]oxyethyl]azanium;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Namediethyl-[2-[(E)-[phenyl(pyridin-3-yl)methylidene]amino]oxyethyl]azanium;2-hydroxy-2-oxoacetate
PubChem CID5361557
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Namediethyl-[2-[(E)-[phenyl(pyridin-3-yl)methylidene]amino]oxyethyl]azanium;2-hydroxy-2-oxoacetate
SMILESCC[NH+](CC)CCO/N=C(\c1ccccc1)c1cccnc1.O=C([O-])C(=O)O
InChIInChI=1S/C18H23N3O.C2H2O4/c1-3-21(4-2)13-14-22-20-18(16-9-6-5-7-10-16)17-11-8-12-19-15-17;3-1(4)2(5)6/h5-12,15H,3-4,13-14H2,1-2H3;(H,3,4)(H,5,6)/b20-18+;
InChIKeyGJESBVXHWDYJSA-KPJFUTMLSA-N
XLogP-0.40
TPSA116.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[(E)-[phenyl(pyridin-3-yl)methylidene]amino]oxyethyl]azanium;2-hydroxy-2-oxoacetate?
The IUPAC name of diethyl-[2-[(E)-[phenyl(pyridin-3-yl)methylidene]amino]oxyethyl]azanium;2-hydroxy-2-oxoacetate (CID 5361557) is diethyl-[2-[(E)-[phenyl(pyridin-3-yl)methylidene]amino]oxyethyl]azanium;2-hydroxy-2-oxoacetate.
What is the SMILES notation for diethyl-[2-[(E)-[phenyl(pyridin-3-yl)methylidene]amino]oxyethyl]azanium;2-hydroxy-2-oxoacetate?
The canonical SMILES for diethyl-[2-[(E)-[phenyl(pyridin-3-yl)methylidene]amino]oxyethyl]azanium;2-hydroxy-2-oxoacetate is CC[NH+](CC)CCO/N=C(\c1ccccc1)c1cccnc1.O=C([O-])C(=O)O.
What is the InChIKey of diethyl-[2-[(E)-[phenyl(pyridin-3-yl)methylidene]amino]oxyethyl]azanium;2-hydroxy-2-oxoacetate?
The InChIKey is GJESBVXHWDYJSA-KPJFUTMLSA-N. The full InChI is InChI=1S/C18H23N3O.C2H2O4/c1-3-21(4-2)13-14-22-20-18(16-9-6-5-7-10-16)17-11-8-12-19-15-17;3-1(4)2(5)6/h5-12,15H,3-4,13-14H2,1-2H3;(H,3,4)(H,5,6)/b20-18+;.
What are the key properties of diethyl-[2-[(E)-[phenyl(pyridin-3-yl)methylidene]amino]oxyethyl]azanium;2-hydroxy-2-oxoacetate?
diethyl-[2-[(E)-[phenyl(pyridin-3-yl)methylidene]amino]oxyethyl]azanium;2-hydroxy-2-oxoacetate has a molecular weight of 387.44 g/mol, XLogP of -0.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[(E)-[phenyl(pyridin-3-yl)methylidene]amino]oxyethyl]azanium;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 5361557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).