3,5-dibromo-2-hydroxy-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide

C24H29Br2N3O2 — CID 133170676

About 3,5-dibromo-2-hydroxy-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide

3,5-dibromo-2-hydroxy-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide (PubChem CID 133170676) has the molecular formula C24H29Br2N3O2 and a molecular weight of 551.32 g/mol. Its IUPAC name is 3,5-dibromo-2-hydroxy-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 3,5-dibromo-2-hydroxy-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
• PubChem CID: 133170676
• Molecular Formula: C24H29Br2N3O2
• Molecular Weight: 551.32 g/mol
• Exact Mass: 549.06
• IUPAC Name: 3,5-dibromo-2-hydroxy-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
• SMILES: Cc1cc2c(cc1/C=N/NC(=O)c1cc(Br)cc(Br)c1O)C(C)CC(C)(C)N2C(C)C
• InChI: InChI=1S/C24H29Br2N3O2/c1-13(2)29-21-7-14(3)16(8-18(21)15(4)11-24(29,5)6)12-27-28-23(31)19-9-17(25)10-20(26)22(19)30/h7-10,12-13,15,30H,11H2,1-6H3,(H,28,31)/b27-12+
• InChIKey: KYQOWXWCIFDXTP-KKMKTNMSSA-N
• XLogP: 6.49
• TPSA: 64.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.32
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
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 3,5-dibromo-2-hydroxy-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?

The IUPAC name of 3,5-dibromo-2-hydroxy-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide (CID 133170676) is 3,5-dibromo-2-hydroxy-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide.

What is the SMILES notation for 3,5-dibromo-2-hydroxy-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?

The canonical SMILES for 3,5-dibromo-2-hydroxy-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide is Cc1cc2c(cc1/C=N/NC(=O)c1cc(Br)cc(Br)c1O)C(C)CC(C)(C)N2C(C)C.

What is the InChIKey of 3,5-dibromo-2-hydroxy-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?

The InChIKey is KYQOWXWCIFDXTP-KKMKTNMSSA-N. The full InChI is InChI=1S/C24H29Br2N3O2/c1-13(2)29-21-7-14(3)16(8-18(21)15(4)11-24(29,5)6)12-27-28-23(31)19-9-17(25)10-20(26)22(19)30/h7-10,12-13,15,30H,11H2,1-6H3,(H,28,31)/b27-12+.

What are the key properties of 3,5-dibromo-2-hydroxy-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?

3,5-dibromo-2-hydroxy-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide has a molecular weight of 551.32 g/mol, XLogP of 6.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dibromo-2-hydroxy-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide is sourced from PubChem (CID 133170676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).