N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide

C25H24FN3O4 — CID 3999202

IUPACN-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
SMILESCOc1ccc(NC(=O)C(C)C(=O)NN=Cc2ccc(OCc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C25H24FN3O4/c1-17(24(30)28-21-9-13-22(32-2)14-10-21)25(31)29-27-15-18-5-11-23(12-6-18)33-16-19-3-7-20(26)8-4-19/h3-15,17H,16H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyZRULXIYBRHVTMD-UHFFFAOYSA-N
MW449.48 g/mol
LogP4.14
Rot. Bonds9

About N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide

N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide (PubChem CID 3999202) has the molecular formula C25H24FN3O4 and a molecular weight of 449.48 g/mol. Its IUPAC name is N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide.

Molecular Properties

Compound NameN-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
PubChem CID3999202
Molecular FormulaC25H24FN3O4
Molecular Weight449.48 g/mol
Exact Mass449.18
IUPAC NameN-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
SMILESCOc1ccc(NC(=O)C(C)C(=O)NN=Cc2ccc(OCc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C25H24FN3O4/c1-17(24(30)28-21-9-13-22(32-2)14-10-21)25(31)29-27-15-18-5-11-23(12-6-18)33-16-19-3-7-20(26)8-4-19/h3-15,17H,16H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyZRULXIYBRHVTMD-UHFFFAOYSA-N
XLogP4.14
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-(4-methoxyphenyl)-N'-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylpropanediamide
CID 3459143
N-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
CID 3894482
(2R)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-phenoxypropanamide
CID 7275620
N-(4-methoxyphenyl)-2-methyl-N'-[(4-nitrophenyl)methylideneamino]propanediamide
CID 3650874
N-[(3,4-diethoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
CID 3643753
N-[(3,4-dimethoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
CID 4275631
N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methylpropanamide
CID 94833202
1-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5227027
N-[(E)-(4-fluorophenyl)methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 6893389
N'-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)-2-methylpropanediamide
CID 3424197
N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 573095
N-(3-methoxyphenyl)-N'-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 4317093

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide?
The IUPAC name of N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide (CID 3999202) is N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide.
What is the SMILES notation for N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide?
The canonical SMILES for N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide is COc1ccc(NC(=O)C(C)C(=O)NN=Cc2ccc(OCc3ccc(F)cc3)cc2)cc1.
What is the InChIKey of N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide?
The InChIKey is ZRULXIYBRHVTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O4/c1-17(24(30)28-21-9-13-22(32-2)14-10-21)25(31)29-27-15-18-5-11-23(12-6-18)33-16-19-3-7-20(26)8-4-19/h3-15,17H,16H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide?
N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide has a molecular weight of 449.48 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide is sourced from PubChem (CID 3999202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).