2-(4-bromophenoxy)-N-[(Z)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide

C23H28BrN3O2 — CID 50858476

About 2-(4-bromophenoxy)-N-[(Z)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide

2-(4-bromophenoxy)-N-[(Z)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide (PubChem CID 50858476) has the molecular formula C23H28BrN3O2 and a molecular weight of 458.40 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[(Z)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(4-bromophenoxy)-N-[(Z)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
• PubChem CID: 50858476
• Molecular Formula: C23H28BrN3O2
• Molecular Weight: 458.40 g/mol
• Exact Mass: 457.14
• IUPAC Name: 2-(4-bromophenoxy)-N-[(Z)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
• SMILES: Cc1cc2c(cc1/C=N\NC(=O)COc1ccc(Br)cc1)C(C)CC(C)(C)N2C
• InChI: InChI=1S/C23H28BrN3O2/c1-15-10-21-20(16(2)12-23(3,4)27(21)5)11-17(15)13-25-26-22(28)14-29-19-8-6-18(24)7-9-19/h6-11,13,16H,12,14H2,1-5H3,(H,26,28)/b25-13-
• InChIKey: MYKOYULQJJQOCV-MXAYSNPKSA-N
• XLogP: 5.01
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.40
LogP ≤ 5	5.01
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-(4-bromophenoxy)-N-[(Z)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide?

The IUPAC name of 2-(4-bromophenoxy)-N-[(Z)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide (CID 50858476) is 2-(4-bromophenoxy)-N-[(Z)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide.

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

The canonical SMILES for 2-(4-bromophenoxy)-N-[(Z)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide is Cc1cc2c(cc1/C=N\NC(=O)COc1ccc(Br)cc1)C(C)CC(C)(C)N2C.

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

The InChIKey is MYKOYULQJJQOCV-MXAYSNPKSA-N. The full InChI is InChI=1S/C23H28BrN3O2/c1-15-10-21-20(16(2)12-23(3,4)27(21)5)11-17(15)13-25-26-22(28)14-29-19-8-6-18(24)7-9-19/h6-11,13,16H,12,14H2,1-5H3,(H,26,28)/b25-13-.

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

2-(4-bromophenoxy)-N-[(Z)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide has a molecular weight of 458.40 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenoxy)-N-[(Z)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide is sourced from PubChem (CID 50858476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).