2-(2-chlorophenoxy)-N-[(Z)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]acetamide

C25H30ClN3O2 — CID 133170193

About 2-(2-chlorophenoxy)-N-[(Z)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]acetamide

2-(2-chlorophenoxy)-N-[(Z)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]acetamide (PubChem CID 133170193) has the molecular formula C25H30ClN3O2 and a molecular weight of 439.99 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-N-[(Z)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(2-chlorophenoxy)-N-[(Z)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]acetamide
• PubChem CID: 133170193
• Molecular Formula: C25H30ClN3O2
• Molecular Weight: 439.99 g/mol
• Exact Mass: 439.20
• IUPAC Name: 2-(2-chlorophenoxy)-N-[(Z)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]acetamide
• SMILES: CC1=CC(C)(C)N(C(C)C)c2cc(C)c(/C=N\NC(=O)COc3ccccc3Cl)cc21
• InChI: InChI=1S/C25H30ClN3O2/c1-16(2)29-22-11-17(3)19(12-20(22)18(4)13-25(29,5)6)14-27-28-24(30)15-31-23-10-8-7-9-21(23)26/h7-14,16H,15H2,1-6H3,(H,28,30)/b27-14-
• InChIKey: FSVRFBDYLLQXEG-VYYCAZPPSA-N
• XLogP: 5.59
• 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	439.99
LogP ≤ 5	5.59
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-chlorophenoxy)-N-[(Z)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]acetamide?

The IUPAC name of 2-(2-chlorophenoxy)-N-[(Z)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]acetamide (CID 133170193) is 2-(2-chlorophenoxy)-N-[(Z)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]acetamide.

What is the SMILES notation for 2-(2-chlorophenoxy)-N-[(Z)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]acetamide?

The canonical SMILES for 2-(2-chlorophenoxy)-N-[(Z)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]acetamide is CC1=CC(C)(C)N(C(C)C)c2cc(C)c(/C=N\NC(=O)COc3ccccc3Cl)cc21.

What is the InChIKey of 2-(2-chlorophenoxy)-N-[(Z)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]acetamide?

The InChIKey is FSVRFBDYLLQXEG-VYYCAZPPSA-N. The full InChI is InChI=1S/C25H30ClN3O2/c1-16(2)29-22-11-17(3)19(12-20(22)18(4)13-25(29,5)6)14-27-28-24(30)15-31-23-10-8-7-9-21(23)26/h7-14,16H,15H2,1-6H3,(H,28,30)/b27-14-.

What are the key properties of 2-(2-chlorophenoxy)-N-[(Z)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]acetamide?

2-(2-chlorophenoxy)-N-[(Z)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]acetamide has a molecular weight of 439.99 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenoxy)-N-[(Z)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]acetamide is sourced from PubChem (CID 133170193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).