N-[(4-cyanophenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide

C26H25N3O2 — CID 2429201

IUPACN-[(4-cyanophenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide
SMILESCc1ccc(C(C)C)c(OCc2ccc(C(=O)NN=Cc3ccc(C#N)cc3)cc2)c1
InChIInChI=1S/C26H25N3O2/c1-18(2)24-13-4-19(3)14-25(24)31-17-22-9-11-23(12-10-22)26(30)29-28-16-21-7-5-20(15-27)6-8-21/h4-14,16,18H,17H2,1-3H3,(H,29,30)
InChIKeyMGKNLXLSOZWFDK-UHFFFAOYSA-N
MW411.51 g/mol
LogP5.33
Rot. Bonds7

About N-[(4-cyanophenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide

N-[(4-cyanophenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide (PubChem CID 2429201) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide
PubChem CID2429201
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC NameN-[(4-cyanophenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide
SMILESCc1ccc(C(C)C)c(OCc2ccc(C(=O)NN=Cc3ccc(C#N)cc3)cc2)c1
InChIInChI=1S/C26H25N3O2/c1-18(2)24-13-4-19(3)14-25(24)31-17-22-9-11-23(12-10-22)26(30)29-28-16-21-7-5-20(15-27)6-8-21/h4-14,16,18H,17H2,1-3H3,(H,29,30)
InChIKeyMGKNLXLSOZWFDK-UHFFFAOYSA-N
XLogP5.33
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 55.33
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

4-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 2368223
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide
CID 135576961
4-[(4-tert-butylphenoxy)methyl]-N-[(4-cyanophenyl)methylideneamino]benzamide
CID 2470036
2-(5-methyl-2-propan-2-ylphenoxy)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6142910
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide
CID 6112531
N-[(4-ethylphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 5189524
4-ethoxy-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 29148864
N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide
CID 45054949
4-[(4-methylphenyl)methoxy]-N-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 51061114
N-[(Z)-[3-bromo-4-[(4-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide
CID 29148898
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

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide?
The IUPAC name of N-[(4-cyanophenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide (CID 2429201) is N-[(4-cyanophenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide.
What is the SMILES notation for N-[(4-cyanophenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide?
The canonical SMILES for N-[(4-cyanophenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide is Cc1ccc(C(C)C)c(OCc2ccc(C(=O)NN=Cc3ccc(C#N)cc3)cc2)c1.
What is the InChIKey of N-[(4-cyanophenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide?
The InChIKey is MGKNLXLSOZWFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-18(2)24-13-4-19(3)14-25(24)31-17-22-9-11-23(12-10-22)26(30)29-28-16-21-7-5-20(15-27)6-8-21/h4-14,16,18H,17H2,1-3H3,(H,29,30).
What are the key properties of N-[(4-cyanophenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide?
N-[(4-cyanophenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide has a molecular weight of 411.51 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide is sourced from PubChem (CID 2429201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).