N-(4-bromophenyl)-2-[(4E)-4-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide

C26H29BrN4O4 — CID 50859945

About N-(4-bromophenyl)-2-[(4E)-4-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide

N-(4-bromophenyl)-2-[(4E)-4-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide (PubChem CID 50859945) has the molecular formula C26H29BrN4O4 and a molecular weight of 541.45 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(4E)-4-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[(4E)-4-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
• PubChem CID: 50859945
• Molecular Formula: C26H29BrN4O4
• Molecular Weight: 541.45 g/mol
• Exact Mass: 540.14
• IUPAC Name: N-(4-bromophenyl)-2-[(4E)-4-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
• SMILES: COc1cc2c(cc1/C=C1/NC(=O)N(CC(=O)Nc3ccc(Br)cc3)C1=O)C(C)CC(C)(C)N2C
• InChI: InChI=1S/C26H29BrN4O4/c1-15-13-26(2,3)30(4)21-12-22(35-5)16(10-19(15)21)11-20-24(33)31(25(34)29-20)14-23(32)28-18-8-6-17(27)7-9-18/h6-12,15H,13-14H2,1-5H3,(H,28,32)(H,29,34)/b20-11+
• InChIKey: IPXWTUGZJNORFL-RGVLZGJSSA-N
• XLogP: 4.71
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.45
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(4E)-4-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide?

The IUPAC name of N-(4-bromophenyl)-2-[(4E)-4-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide (CID 50859945) is N-(4-bromophenyl)-2-[(4E)-4-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide.

What is the SMILES notation for N-(4-bromophenyl)-2-[(4E)-4-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide?

The canonical SMILES for N-(4-bromophenyl)-2-[(4E)-4-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide is COc1cc2c(cc1/C=C1/NC(=O)N(CC(=O)Nc3ccc(Br)cc3)C1=O)C(C)CC(C)(C)N2C.

What is the InChIKey of N-(4-bromophenyl)-2-[(4E)-4-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide?

The InChIKey is IPXWTUGZJNORFL-RGVLZGJSSA-N. The full InChI is InChI=1S/C26H29BrN4O4/c1-15-13-26(2,3)30(4)21-12-22(35-5)16(10-19(15)21)11-20-24(33)31(25(34)29-20)14-23(32)28-18-8-6-17(27)7-9-18/h6-12,15H,13-14H2,1-5H3,(H,28,32)(H,29,34)/b20-11+.

What are the key properties of N-(4-bromophenyl)-2-[(4E)-4-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide?

N-(4-bromophenyl)-2-[(4E)-4-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide has a molecular weight of 541.45 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-[(4E)-4-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide is sourced from PubChem (CID 50859945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).