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

C24H30BrN3O4 — CID 3130890

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

N-[1-(3-bromophenyl)ethylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide (PubChem CID 3130890) has the molecular formula C24H30BrN3O4 and a molecular weight of 504.43 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide.

Molecular Properties

• Compound Name: N-[1-(3-bromophenyl)ethylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
• PubChem CID: 3130890
• Molecular Formula: C24H30BrN3O4
• Molecular Weight: 504.43 g/mol
• Exact Mass: 503.14
• IUPAC Name: N-[1-(3-bromophenyl)ethylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
• SMILES: CC(=NNC(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1[N+](=O)[O-])c1cccc(Br)c1
• InChI: InChI=1S/C24H30BrN3O4/c1-16(17-8-7-9-19(25)12-17)26-27-22(29)14-32-21-11-10-18(13-20(21)28(30)31)24(5,6)15-23(2,3)4/h7-13H,14-15H2,1-6H3,(H,27,29)
• InChIKey: DQTWBPDHOUZXIR-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 93.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.43
LogP ≤ 5	5.99
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-[1-(3-bromophenyl)ethylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?

The IUPAC name of N-[1-(3-bromophenyl)ethylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide (CID 3130890) is N-[1-(3-bromophenyl)ethylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide.

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

The canonical SMILES for N-[1-(3-bromophenyl)ethylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide is CC(=NNC(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1[N+](=O)[O-])c1cccc(Br)c1.

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

The InChIKey is DQTWBPDHOUZXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN3O4/c1-16(17-8-7-9-19(25)12-17)26-27-22(29)14-32-21-11-10-18(13-20(21)28(30)31)24(5,6)15-23(2,3)4/h7-13H,14-15H2,1-6H3,(H,27,29).

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

N-[1-(3-bromophenyl)ethylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide has a molecular weight of 504.43 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-bromophenyl)ethylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide is sourced from PubChem (CID 3130890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).