2-[[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino]oxy-N,N-dimethylethanamine;oxalic acid

C20H22FN3O9 — CID 73449275

IUPAC2-[[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino]oxy-N,N-dimethylethanamine;oxalic acid
SMILESCN(C)CCON=C(c1ccc(F)cc1)c1cccnc1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C16H18FN3O.2C2H2O4/c1-20(2)10-11-21-19-16(14-4-3-9-18-12-14)13-5-7-15(17)8-6-13;2*3-1(4)2(5)6/h3-9,12H,10-11H2,1-2H3;2*(H,3,4)(H,5,6)
InChIKeyIZYLGPXSQHLHHG-UHFFFAOYSA-N
MW467.41 g/mol
LogP0.86
Rot. Bonds6

About 2-[[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino]oxy-N,N-dimethylethanamine;oxalic acid

2-[[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino]oxy-N,N-dimethylethanamine;oxalic acid (PubChem CID 73449275) has the molecular formula C20H22FN3O9 and a molecular weight of 467.41 g/mol. Its IUPAC name is 2-[[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino]oxy-N,N-dimethylethanamine;oxalic acid.

Molecular Properties

Compound Name2-[[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino]oxy-N,N-dimethylethanamine;oxalic acid
PubChem CID73449275
Molecular FormulaC20H22FN3O9
Molecular Weight467.41 g/mol
Exact Mass467.13
IUPAC Name2-[[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino]oxy-N,N-dimethylethanamine;oxalic acid
SMILESCN(C)CCON=C(c1ccc(F)cc1)c1cccnc1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C16H18FN3O.2C2H2O4/c1-20(2)10-11-21-19-16(14-4-3-9-18-12-14)13-5-7-15(17)8-6-13;2*3-1(4)2(5)6/h3-9,12H,10-11H2,1-2H3;2*(H,3,4)(H,5,6)
InChIKeyIZYLGPXSQHLHHG-UHFFFAOYSA-N
XLogP0.86
TPSA186.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.41
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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Related Compounds

N,N-diethyl-2-[[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino]oxyethanamine;oxalic acid
CID 73449276
2-[(Z)-[(4-chlorophenyl)-pyridin-3-ylmethylidene]amino]oxyethyl-dimethylazanium
CID 7038310
3-(dimethylamino)propyl pyridine-3-carboxylate
CID 141402583
(Z)-N-methoxy-1-phenyl-1-pyridin-3-ylmethanimine
CID 15144858
N-methoxy-1-phenyl-1-pyridin-3-ylmethanimine
CID 23724221
(4-fluorophenyl)-pyridin-3-ylmethanone
CID 762660
(E)-3-(4-fluorophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine
CID 12717111
[[amino(pyridin-3-yl)methylidene]amino] 4-fluorobenzoate
CID 2877109
1-(4-fluorophenyl)-4-[methyl(pyridin-3-ylmethyl)amino]butan-1-one
CID 60692668
1-(3,4-dimethoxyphenyl)-N-(2-phenylethoxy)-1-pyridin-3-ylmethanimine
CID 173361338
2-[3-[3-[[phenyl(pyridin-3-yl)methylidene]amino]oxypropyl]phenoxy]acetic acid
CID 54181595
2-[3-[3-(dipyridin-3-ylmethylideneamino)oxypropyl]phenoxy]acetic acid
CID 21221330

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino]oxy-N,N-dimethylethanamine;oxalic acid?
The IUPAC name of 2-[[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino]oxy-N,N-dimethylethanamine;oxalic acid (CID 73449275) is 2-[[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino]oxy-N,N-dimethylethanamine;oxalic acid.
What is the SMILES notation for 2-[[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino]oxy-N,N-dimethylethanamine;oxalic acid?
The canonical SMILES for 2-[[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino]oxy-N,N-dimethylethanamine;oxalic acid is CN(C)CCON=C(c1ccc(F)cc1)c1cccnc1.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of 2-[[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino]oxy-N,N-dimethylethanamine;oxalic acid?
The InChIKey is IZYLGPXSQHLHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O.2C2H2O4/c1-20(2)10-11-21-19-16(14-4-3-9-18-12-14)13-5-7-15(17)8-6-13;2*3-1(4)2(5)6/h3-9,12H,10-11H2,1-2H3;2*(H,3,4)(H,5,6).
What are the key properties of 2-[[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino]oxy-N,N-dimethylethanamine;oxalic acid?
2-[[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino]oxy-N,N-dimethylethanamine;oxalic acid has a molecular weight of 467.41 g/mol, XLogP of 0.86, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino]oxy-N,N-dimethylethanamine;oxalic acid is sourced from PubChem (CID 73449275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).