4-[(4-tert-butylphenoxy)methyl]-N-[(4-cyanophenyl)methylideneamino]benzamide

C26H25N3O2 — CID 2470036

IUPAC4-[(4-tert-butylphenoxy)methyl]-N-[(4-cyanophenyl)methylideneamino]benzamide
SMILESCC(C)(C)c1ccc(OCc2ccc(C(=O)NN=Cc3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C26H25N3O2/c1-26(2,3)23-12-14-24(15-13-23)31-18-21-8-10-22(11-9-21)25(30)29-28-17-20-6-4-19(16-27)5-7-20/h4-15,17H,18H2,1-3H3,(H,29,30)
InChIKeyFHDCSGUXPWARMV-UHFFFAOYSA-N
MW411.51 g/mol
LogP5.20
Rot. Bonds6

About 4-[(4-tert-butylphenoxy)methyl]-N-[(4-cyanophenyl)methylideneamino]benzamide

4-[(4-tert-butylphenoxy)methyl]-N-[(4-cyanophenyl)methylideneamino]benzamide (PubChem CID 2470036) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 4-[(4-tert-butylphenoxy)methyl]-N-[(4-cyanophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4-tert-butylphenoxy)methyl]-N-[(4-cyanophenyl)methylideneamino]benzamide
PubChem CID2470036
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC Name4-[(4-tert-butylphenoxy)methyl]-N-[(4-cyanophenyl)methylideneamino]benzamide
SMILESCC(C)(C)c1ccc(OCc2ccc(C(=O)NN=Cc3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C26H25N3O2/c1-26(2,3)23-12-14-24(15-13-23)31-18-21-8-10-22(11-9-21)25(30)29-28-17-20-6-4-19(16-27)5-7-20/h4-15,17H,18H2,1-3H3,(H,29,30)
InChIKeyFHDCSGUXPWARMV-UHFFFAOYSA-N
XLogP5.20
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-tert-butylphenyl)methylideneamino]-4-ethoxybenzamide
CID 4132757
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(4-tert-butylphenoxy)methyl]benzamide
CID 6164401
4-[(4-ethoxyphenoxy)methyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide
CID 135849467
2-[4-[(Z)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 9466108
4-amino-N-[(Z)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 7650399
4-amino-N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 78518160
N-[(Z)-benzylideneamino]-4-phenylmethoxybenzamide
CID 5401763
N-[(4-cyanophenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide
CID 2429201
4-[(4-bromophenyl)methoxy]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]benzamide
CID 136845072
4-methoxy-N-[(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 584913
N-[(4-methylphenyl)methylideneamino]-4-phenylmethoxybenzamide
CID 4932926
4-[(4-methylphenyl)methoxy]-N-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 51061114

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylphenoxy)methyl]-N-[(4-cyanophenyl)methylideneamino]benzamide?
The IUPAC name of 4-[(4-tert-butylphenoxy)methyl]-N-[(4-cyanophenyl)methylideneamino]benzamide (CID 2470036) is 4-[(4-tert-butylphenoxy)methyl]-N-[(4-cyanophenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[(4-tert-butylphenoxy)methyl]-N-[(4-cyanophenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[(4-tert-butylphenoxy)methyl]-N-[(4-cyanophenyl)methylideneamino]benzamide is CC(C)(C)c1ccc(OCc2ccc(C(=O)NN=Cc3ccc(C#N)cc3)cc2)cc1.
What is the InChIKey of 4-[(4-tert-butylphenoxy)methyl]-N-[(4-cyanophenyl)methylideneamino]benzamide?
The InChIKey is FHDCSGUXPWARMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-26(2,3)23-12-14-24(15-13-23)31-18-21-8-10-22(11-9-21)25(30)29-28-17-20-6-4-19(16-27)5-7-20/h4-15,17H,18H2,1-3H3,(H,29,30).
What are the key properties of 4-[(4-tert-butylphenoxy)methyl]-N-[(4-cyanophenyl)methylideneamino]benzamide?
4-[(4-tert-butylphenoxy)methyl]-N-[(4-cyanophenyl)methylideneamino]benzamide has a molecular weight of 411.51 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylphenoxy)methyl]-N-[(4-cyanophenyl)methylideneamino]benzamide is sourced from PubChem (CID 2470036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).