N-[(Z)-1-(3-nitrophenyl)ethylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide

C24H31N3O4 — CID 6084898

About N-[(Z)-1-(3-nitrophenyl)ethylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide

N-[(Z)-1-(3-nitrophenyl)ethylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide (PubChem CID 6084898) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[(Z)-1-(3-nitrophenyl)ethylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(3-nitrophenyl)ethylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
• PubChem CID: 6084898
• Molecular Formula: C24H31N3O4
• Molecular Weight: 425.53 g/mol
• Exact Mass: 425.23
• IUPAC Name: N-[(Z)-1-(3-nitrophenyl)ethylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
• SMILES: C/C(=N/NC(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C24H31N3O4/c1-17(18-8-7-9-20(14-18)27(29)30)25-26-22(28)15-31-21-12-10-19(11-13-21)24(5,6)16-23(2,3)4/h7-14H,15-16H2,1-6H3,(H,26,28)/b25-17-
• InChIKey: YAQUZMMMIJROJF-UQQQWYQISA-N
• XLogP: 5.23
• TPSA: 93.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.53
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(3-nitrophenyl)ethylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?

The IUPAC name of N-[(Z)-1-(3-nitrophenyl)ethylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide (CID 6084898) is N-[(Z)-1-(3-nitrophenyl)ethylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide.

What is the SMILES notation for N-[(Z)-1-(3-nitrophenyl)ethylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?

The canonical SMILES for N-[(Z)-1-(3-nitrophenyl)ethylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide is C/C(=N/NC(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of N-[(Z)-1-(3-nitrophenyl)ethylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?

The InChIKey is YAQUZMMMIJROJF-UQQQWYQISA-N. The full InChI is InChI=1S/C24H31N3O4/c1-17(18-8-7-9-20(14-18)27(29)30)25-26-22(28)15-31-21-12-10-19(11-13-21)24(5,6)16-23(2,3)4/h7-14H,15-16H2,1-6H3,(H,26,28)/b25-17-.

What are the key properties of N-[(Z)-1-(3-nitrophenyl)ethylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?

N-[(Z)-1-(3-nitrophenyl)ethylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide has a molecular weight of 425.53 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(3-nitrophenyl)ethylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide is sourced from PubChem (CID 6084898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).