2-(3-bromophenoxy)-N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide

C24H29BrFN3O2 — CID 50863315

About 2-(3-bromophenoxy)-N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide

2-(3-bromophenoxy)-N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide (PubChem CID 50863315) has the molecular formula C24H29BrFN3O2 and a molecular weight of 490.42 g/mol. Its IUPAC name is 2-(3-bromophenoxy)-N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(3-bromophenoxy)-N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
• PubChem CID: 50863315
• Molecular Formula: C24H29BrFN3O2
• Molecular Weight: 490.42 g/mol
• Exact Mass: 489.14
• IUPAC Name: 2-(3-bromophenoxy)-N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
• SMILES: CCCN1c2cc(F)c(/C=N/NC(=O)COc3cccc(Br)c3)cc2C(C)CC1(C)C
• InChI: InChI=1S/C24H29BrFN3O2/c1-5-9-29-22-12-21(26)17(10-20(22)16(2)13-24(29,3)4)14-27-28-23(30)15-31-19-8-6-7-18(25)11-19/h6-8,10-12,14,16H,5,9,13,15H2,1-4H3,(H,28,30)/b27-14+
• InChIKey: OHIZVEMPKRFRMB-MZJWZYIUSA-N
• XLogP: 5.62
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.42
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 2-(3-bromophenoxy)-N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide?

The IUPAC name of 2-(3-bromophenoxy)-N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide (CID 50863315) is 2-(3-bromophenoxy)-N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide.

What is the SMILES notation for 2-(3-bromophenoxy)-N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide?

The canonical SMILES for 2-(3-bromophenoxy)-N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide is CCCN1c2cc(F)c(/C=N/NC(=O)COc3cccc(Br)c3)cc2C(C)CC1(C)C.

What is the InChIKey of 2-(3-bromophenoxy)-N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide?

The InChIKey is OHIZVEMPKRFRMB-MZJWZYIUSA-N. The full InChI is InChI=1S/C24H29BrFN3O2/c1-5-9-29-22-12-21(26)17(10-20(22)16(2)13-24(29,3)4)14-27-28-23(30)15-31-19-8-6-7-18(25)11-19/h6-8,10-12,14,16H,5,9,13,15H2,1-4H3,(H,28,30)/b27-14+.

What are the key properties of 2-(3-bromophenoxy)-N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide?

2-(3-bromophenoxy)-N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide has a molecular weight of 490.42 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromophenoxy)-N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide is sourced from PubChem (CID 50863315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).