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

C22H26FN3O9 — CID 73449276

IUPACN,N-diethyl-2-[[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino]oxyethanamine;oxalic acid
SMILESCCN(CC)CCON=C(c1ccc(F)cc1)c1cccnc1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C18H22FN3O.2C2H2O4/c1-3-22(4-2)12-13-23-21-18(16-6-5-11-20-14-16)15-7-9-17(19)10-8-15;2*3-1(4)2(5)6/h5-11,14H,3-4,12-13H2,1-2H3;2*(H,3,4)(H,5,6)
InChIKeyMUMDQFVBJZTMKD-UHFFFAOYSA-N
MW495.46 g/mol
LogP1.64
Rot. Bonds8

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

N,N-diethyl-2-[[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino]oxyethanamine;oxalic acid (PubChem CID 73449276) has the molecular formula C22H26FN3O9 and a molecular weight of 495.46 g/mol. Its IUPAC name is N,N-diethyl-2-[[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino]oxyethanamine;oxalic acid.

Molecular Properties

Compound NameN,N-diethyl-2-[[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino]oxyethanamine;oxalic acid
PubChem CID73449276
Molecular FormulaC22H26FN3O9
Molecular Weight495.46 g/mol
Exact Mass495.17
IUPAC NameN,N-diethyl-2-[[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino]oxyethanamine;oxalic acid
SMILESCCN(CC)CCON=C(c1ccc(F)cc1)c1cccnc1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C18H22FN3O.2C2H2O4/c1-3-22(4-2)12-13-23-21-18(16-6-5-11-20-14-16)15-7-9-17(19)10-8-15;2*3-1(4)2(5)6/h5-11,14H,3-4,12-13H2,1-2H3;2*(H,3,4)(H,5,6)
InChIKeyMUMDQFVBJZTMKD-UHFFFAOYSA-N
XLogP1.64
TPSA186.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.46
LogP ≤ 51.64
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

2-[[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino]oxy-N,N-dimethylethanamine;oxalic acid
CID 73449275
N,N-diethyl-2-[[phenyl(pyridin-2-yl)methylidene]amino]oxyethanamine
CID 26478
2-[(Z)-[(4-chlorophenyl)-pyridin-3-ylmethylidene]amino]oxyethyl-dimethylazanium
CID 7038310
(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
[[amino(pyridin-3-yl)methylidene]amino] 4-fluorobenzoate
CID 2877109
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
ethyl 6-[(E)-[phenyl(pyrimidin-5-yl)methylidene]amino]oxyhexanoate
CID 10545186
2-[3-[3-(dipyridin-3-ylmethylideneamino)oxypropyl]phenoxy]acetic acid
CID 21221330
[(E)-1-phenylpropylideneamino] pyridine-3-carboxylate
CID 10106353

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino]oxyethanamine;oxalic acid?
The IUPAC name of N,N-diethyl-2-[[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino]oxyethanamine;oxalic acid (CID 73449276) is N,N-diethyl-2-[[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino]oxyethanamine;oxalic acid.
What is the SMILES notation for N,N-diethyl-2-[[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino]oxyethanamine;oxalic acid?
The canonical SMILES for N,N-diethyl-2-[[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino]oxyethanamine;oxalic acid is CCN(CC)CCON=C(c1ccc(F)cc1)c1cccnc1.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of N,N-diethyl-2-[[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino]oxyethanamine;oxalic acid?
The InChIKey is MUMDQFVBJZTMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O.2C2H2O4/c1-3-22(4-2)12-13-23-21-18(16-6-5-11-20-14-16)15-7-9-17(19)10-8-15;2*3-1(4)2(5)6/h5-11,14H,3-4,12-13H2,1-2H3;2*(H,3,4)(H,5,6).
What are the key properties of N,N-diethyl-2-[[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino]oxyethanamine;oxalic acid?
N,N-diethyl-2-[[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino]oxyethanamine;oxalic acid has a molecular weight of 495.46 g/mol, XLogP of 1.64, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino]oxyethanamine;oxalic acid is sourced from PubChem (CID 73449276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).