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

C25H31Br2N3O3 — CID 50863929

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

2-(2,4-dibromophenoxy)-N-[(E)-(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide (PubChem CID 50863929) has the molecular formula C25H31Br2N3O3 and a molecular weight of 581.35 g/mol. Its IUPAC name is 2-(2,4-dibromophenoxy)-N-[(E)-(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(2,4-dibromophenoxy)-N-[(E)-(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
• PubChem CID: 50863929
• Molecular Formula: C25H31Br2N3O3
• Molecular Weight: 581.35 g/mol
• Exact Mass: 579.07
• IUPAC Name: 2-(2,4-dibromophenoxy)-N-[(E)-(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
• SMILES: CCCN1c2cc(OC)c(/C=N/NC(=O)COc3ccc(Br)cc3Br)cc2C(C)CC1(C)C
• InChI: InChI=1S/C25H31Br2N3O3/c1-6-9-30-21-12-23(32-5)17(10-19(21)16(2)13-25(30,3)4)14-28-29-24(31)15-33-22-8-7-18(26)11-20(22)27/h7-8,10-12,14,16H,6,9,13,15H2,1-5H3,(H,29,31)/b28-14+
• InChIKey: ZVXZGQCJXBHRIO-CCVNUDIWSA-N
• XLogP: 6.25
• TPSA: 63.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.35
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 2-(2,4-dibromophenoxy)-N-[(E)-(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide (CID 50863929) is 2-(2,4-dibromophenoxy)-N-[(E)-(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide.

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

The canonical SMILES for 2-(2,4-dibromophenoxy)-N-[(E)-(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide is CCCN1c2cc(OC)c(/C=N/NC(=O)COc3ccc(Br)cc3Br)cc2C(C)CC1(C)C.

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

The InChIKey is ZVXZGQCJXBHRIO-CCVNUDIWSA-N. The full InChI is InChI=1S/C25H31Br2N3O3/c1-6-9-30-21-12-23(32-5)17(10-19(21)16(2)13-25(30,3)4)14-28-29-24(31)15-33-22-8-7-18(26)11-20(22)27/h7-8,10-12,14,16H,6,9,13,15H2,1-5H3,(H,29,31)/b28-14+.

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

2-(2,4-dibromophenoxy)-N-[(E)-(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide has a molecular weight of 581.35 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dibromophenoxy)-N-[(E)-(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide is sourced from PubChem (CID 50863929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).