2-[(4E)-2,5-dioxo-4-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidin-1-yl]-N-(2-methylphenyl)acetamide

C29H36N4O3 — CID 50862743

About 2-[(4E)-2,5-dioxo-4-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidin-1-yl]-N-(2-methylphenyl)acetamide

2-[(4E)-2,5-dioxo-4-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidin-1-yl]-N-(2-methylphenyl)acetamide (PubChem CID 50862743) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is 2-[(4E)-2,5-dioxo-4-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidin-1-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-2,5-dioxo-4-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidin-1-yl]-N-(2-methylphenyl)acetamide
• PubChem CID: 50862743
• Molecular Formula: C29H36N4O3
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.28
• IUPAC Name: 2-[(4E)-2,5-dioxo-4-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidin-1-yl]-N-(2-methylphenyl)acetamide
• SMILES: CCCN1c2cc(C)c(/C=C3/NC(=O)N(CC(=O)Nc4ccccc4C)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C29H36N4O3/c1-7-12-33-25-13-19(3)21(14-22(25)20(4)16-29(33,5)6)15-24-27(35)32(28(36)31-24)17-26(34)30-23-11-9-8-10-18(23)2/h8-11,13-15,20H,7,12,16-17H2,1-6H3,(H,30,34)(H,31,36)/b24-15+
• InChIKey: UUCXZIWKIZJCPC-BUVRLJJBSA-N
• XLogP: 5.34
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 2-[(4E)-2,5-dioxo-4-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidin-1-yl]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[(4E)-2,5-dioxo-4-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidin-1-yl]-N-(2-methylphenyl)acetamide (CID 50862743) is 2-[(4E)-2,5-dioxo-4-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidin-1-yl]-N-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[(4E)-2,5-dioxo-4-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidin-1-yl]-N-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[(4E)-2,5-dioxo-4-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidin-1-yl]-N-(2-methylphenyl)acetamide is CCCN1c2cc(C)c(/C=C3/NC(=O)N(CC(=O)Nc4ccccc4C)C3=O)cc2C(C)CC1(C)C.

What is the InChIKey of 2-[(4E)-2,5-dioxo-4-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidin-1-yl]-N-(2-methylphenyl)acetamide?

The InChIKey is UUCXZIWKIZJCPC-BUVRLJJBSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-7-12-33-25-13-19(3)21(14-22(25)20(4)16-29(33,5)6)15-24-27(35)32(28(36)31-24)17-26(34)30-23-11-9-8-10-18(23)2/h8-11,13-15,20H,7,12,16-17H2,1-6H3,(H,30,34)(H,31,36)/b24-15+.

What are the key properties of 2-[(4E)-2,5-dioxo-4-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidin-1-yl]-N-(2-methylphenyl)acetamide?

2-[(4E)-2,5-dioxo-4-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidin-1-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 488.63 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-2,5-dioxo-4-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidin-1-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 50862743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).