N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide

C30H36N2O2 — CID 6112531

About N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide

N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide (PubChem CID 6112531) has the molecular formula C30H36N2O2 and a molecular weight of 456.63 g/mol. Its IUPAC name is N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide
• PubChem CID: 6112531
• Molecular Formula: C30H36N2O2
• Molecular Weight: 456.63 g/mol
• Exact Mass: 456.28
• IUPAC Name: N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide
• SMILES: C/C(=N/NC(=O)c1ccc(COc2cc(C)ccc2C(C)C)cc1)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C30H36N2O2/c1-20(2)27-17-8-21(3)18-28(27)34-19-23-9-11-25(12-10-23)29(33)32-31-22(4)24-13-15-26(16-14-24)30(5,6)7/h8-18,20H,19H2,1-7H3,(H,32,33)/b31-22-
• InChIKey: CSFKHWHNJYFZNR-VAMRJTSQSA-N
• XLogP: 7.15
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.63
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide?

The IUPAC name of N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide (CID 6112531) is N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide.

What is the SMILES notation for N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide?

The canonical SMILES for N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide is C/C(=N/NC(=O)c1ccc(COc2cc(C)ccc2C(C)C)cc1)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide?

The InChIKey is CSFKHWHNJYFZNR-VAMRJTSQSA-N. The full InChI is InChI=1S/C30H36N2O2/c1-20(2)27-17-8-21(3)18-28(27)34-19-23-9-11-25(12-10-23)29(33)32-31-22(4)24-13-15-26(16-14-24)30(5,6)7/h8-18,20H,19H2,1-7H3,(H,32,33)/b31-22-.

What are the key properties of N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide?

N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide has a molecular weight of 456.63 g/mol, XLogP of 7.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide is sourced from PubChem (CID 6112531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).