N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide

C25H24FN3O2 — CID 171635273

IUPACN-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide
SMILESC/C=C(\C=N\C)c1cc(Oc2cccc(C(=O)NCc3ccc(F)cc3)c2C)ccn1
InChIInChI=1S/C25H24FN3O2/c1-4-19(16-27-3)23-14-21(12-13-28-23)31-24-7-5-6-22(17(24)2)25(30)29-15-18-8-10-20(26)11-9-18/h4-14,16H,15H2,1-3H3,(H,29,30)/b19-4+,27-16+
InChIKeyAMKZQSATGZXMFD-OIANBRLHSA-N
MW417.48 g/mol
LogP5.36
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide

N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide (PubChem CID 171635273) has the molecular formula C25H24FN3O2 and a molecular weight of 417.48 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide
PubChem CID171635273
Molecular FormulaC25H24FN3O2
Molecular Weight417.48 g/mol
Exact Mass417.19
IUPAC NameN-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide
SMILESC/C=C(\C=N\C)c1cc(Oc2cccc(C(=O)NCc3ccc(F)cc3)c2C)ccn1
InChIInChI=1S/C25H24FN3O2/c1-4-19(16-27-3)23-14-21(12-13-28-23)31-24-7-5-6-22(17(24)2)25(30)29-15-18-8-10-20(26)11-9-18/h4-14,16H,15H2,1-3H3,(H,29,30)/b19-4+,27-16+
InChIKeyAMKZQSATGZXMFD-OIANBRLHSA-N
XLogP5.36
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.48
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide
CID 171634910
N-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide;ethane
CID 171635688
N-[(3,4-difluorophenyl)methyl]-3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]oxy]-2-methylbenzamide;ethane
CID 171634936
ethane;2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]-N-(oxan-4-ylmethyl)benzamide
CID 171635234
N-[(3,5-difluorophenyl)methyl]-2-methyl-3-[[2-(2-methylpyrazol-3-yl)-4-pyridinyl]oxy]benzamide
CID 171635993
N-[(3,5-difluorophenyl)methyl]-3-[[2-(6-fluoro-3-pyridinyl)-4-pyridinyl]oxy]-2-methylbenzamide
CID 171634914
N-[(3,5-difluorophenyl)methyl]-3-[[2-[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]-4-pyridinyl]oxy]-2-methylbenzamide;ethane
CID 171635153
ethane;N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[1-(2H-pyrrol-5-yl)ethenylamino]-4-pyridinyl]oxy]benzamide
CID 171635221
N-[(3,5-difluorophenyl)methyl]-2-methyl-3-[[2-(3-methylanilino)-4-pyridinyl]oxy]benzamide
CID 171635380
N-[(3-chlorophenyl)methyl]-2-methyl-3-[[2-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]-4-pyridinyl]oxy]benzamide;ethane
CID 171635439
N-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)oxy]benzamide
CID 171635999
N-[4-[3-[(3,5-difluorophenyl)methylcarbamoyl]-2-methylphenoxy]-2-pyridinyl]-1-methylpyrrole-3-carboxamide
CID 171635206

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide (CID 171635273) is N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide is C/C=C(\C=N\C)c1cc(Oc2cccc(C(=O)NCc3ccc(F)cc3)c2C)ccn1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide?
The InChIKey is AMKZQSATGZXMFD-OIANBRLHSA-N. The full InChI is InChI=1S/C25H24FN3O2/c1-4-19(16-27-3)23-14-21(12-13-28-23)31-24-7-5-6-22(17(24)2)25(30)29-15-18-8-10-20(26)11-9-18/h4-14,16H,15H2,1-3H3,(H,29,30)/b19-4+,27-16+.
What are the key properties of N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide?
N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide has a molecular weight of 417.48 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide is sourced from PubChem (CID 171635273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).