2-chloro-N-[(E)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide

C22H26ClN3O — CID 133170490

About 2-chloro-N-[(E)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide

2-chloro-N-[(E)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide (PubChem CID 133170490) has the molecular formula C22H26ClN3O and a molecular weight of 383.92 g/mol. Its IUPAC name is 2-chloro-N-[(E)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(E)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
• PubChem CID: 133170490
• Molecular Formula: C22H26ClN3O
• Molecular Weight: 383.92 g/mol
• Exact Mass: 383.18
• IUPAC Name: 2-chloro-N-[(E)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
• SMILES: Cc1cc2c(cc1/C=N/NC(=O)c1ccccc1Cl)C(C)CC(C)(C)N2C
• InChI: InChI=1S/C22H26ClN3O/c1-14-10-20-18(15(2)12-22(3,4)26(20)5)11-16(14)13-24-25-21(27)17-8-6-7-9-19(17)23/h6-11,13,15H,12H2,1-5H3,(H,25,27)/b24-13+
• InChIKey: QWBJRQJFRCRQLB-ZMOGYAJESA-N
• XLogP: 5.13
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.92
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-chloro-N-[(E)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?

The IUPAC name of 2-chloro-N-[(E)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide (CID 133170490) is 2-chloro-N-[(E)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide.

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

The canonical SMILES for 2-chloro-N-[(E)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide is Cc1cc2c(cc1/C=N/NC(=O)c1ccccc1Cl)C(C)CC(C)(C)N2C.

What is the InChIKey of 2-chloro-N-[(E)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?

The InChIKey is QWBJRQJFRCRQLB-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H26ClN3O/c1-14-10-20-18(15(2)12-22(3,4)26(20)5)11-16(14)13-24-25-21(27)17-8-6-7-9-19(17)23/h6-11,13,15H,12H2,1-5H3,(H,25,27)/b24-13+.

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

2-chloro-N-[(E)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide has a molecular weight of 383.92 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(E)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide is sourced from PubChem (CID 133170490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).