2-(2,4-dichlorophenoxy)-N-[(Z)-(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]acetamide

C24H27Cl2N3O2 — CID 133169976

About 2-(2,4-dichlorophenoxy)-N-[(Z)-(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]acetamide

2-(2,4-dichlorophenoxy)-N-[(Z)-(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]acetamide (PubChem CID 133169976) has the molecular formula C24H27Cl2N3O2 and a molecular weight of 460.41 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[(Z)-(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(2,4-dichlorophenoxy)-N-[(Z)-(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]acetamide
• PubChem CID: 133169976
• Molecular Formula: C24H27Cl2N3O2
• Molecular Weight: 460.41 g/mol
• Exact Mass: 459.15
• IUPAC Name: 2-(2,4-dichlorophenoxy)-N-[(Z)-(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]acetamide
• SMILES: CC1=CC(C)(C)N(C(C)C)c2ccc(/C=N\NC(=O)COc3ccc(Cl)cc3Cl)cc21
• InChI: InChI=1S/C24H27Cl2N3O2/c1-15(2)29-21-8-6-17(10-19(21)16(3)12-24(29,4)5)13-27-28-23(30)14-31-22-9-7-18(25)11-20(22)26/h6-13,15H,14H2,1-5H3,(H,28,30)/b27-13-
• InChIKey: SLYMIJBSASZHEE-WKIKZPBSSA-N
• XLogP: 5.93
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.41
LogP ≤ 5	5.93
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-(2,4-dichlorophenoxy)-N-[(Z)-(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]acetamide?

The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[(Z)-(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]acetamide (CID 133169976) is 2-(2,4-dichlorophenoxy)-N-[(Z)-(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]acetamide.

What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[(Z)-(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]acetamide?

The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[(Z)-(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]acetamide is CC1=CC(C)(C)N(C(C)C)c2ccc(/C=N\NC(=O)COc3ccc(Cl)cc3Cl)cc21.

What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[(Z)-(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]acetamide?

The InChIKey is SLYMIJBSASZHEE-WKIKZPBSSA-N. The full InChI is InChI=1S/C24H27Cl2N3O2/c1-15(2)29-21-8-6-17(10-19(21)16(3)12-24(29,4)5)13-27-28-23(30)14-31-22-9-7-18(25)11-20(22)26/h6-13,15H,14H2,1-5H3,(H,28,30)/b27-13-.

What are the key properties of 2-(2,4-dichlorophenoxy)-N-[(Z)-(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]acetamide?

2-(2,4-dichlorophenoxy)-N-[(Z)-(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]acetamide has a molecular weight of 460.41 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dichlorophenoxy)-N-[(Z)-(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]acetamide is sourced from PubChem (CID 133169976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).