N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]-2-methylphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide

C35H36FN3O4 — CID 139770089

About N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]-2-methylphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide

N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]-2-methylphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide (PubChem CID 139770089) has the molecular formula C35H36FN3O4 and a molecular weight of 581.69 g/mol. Its IUPAC name is N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]-2-methylphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]-2-methylphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide
• PubChem CID: 139770089
• Molecular Formula: C35H36FN3O4
• Molecular Weight: 581.69 g/mol
• Exact Mass: 581.27
• IUPAC Name: N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]-2-methylphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide
• SMILES: COc1ccc(CN(C)CCCc2ccc(NC(=O)Cc3cccc4c(=O)c5cccc(F)c5[nH]c34)c(C)c2)cc1OC
• InChI: InChI=1S/C35H36FN3O4/c1-22-18-23(8-7-17-39(2)21-24-14-16-30(42-3)31(19-24)43-4)13-15-29(22)37-32(40)20-25-9-5-10-26-33(25)38-34-27(35(26)41)11-6-12-28(34)36/h5-6,9-16,18-19H,7-8,17,20-21H2,1-4H3,(H,37,40)(H,38,41)
• InChIKey: JSEJKFVMVJIKLQ-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.69
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]-2-methylphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide?

The IUPAC name of N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]-2-methylphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide (CID 139770089) is N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]-2-methylphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide.

What is the SMILES notation for N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]-2-methylphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide?

The canonical SMILES for N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]-2-methylphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide is COc1ccc(CN(C)CCCc2ccc(NC(=O)Cc3cccc4c(=O)c5cccc(F)c5[nH]c34)c(C)c2)cc1OC.

What is the InChIKey of N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]-2-methylphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide?

The InChIKey is JSEJKFVMVJIKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN3O4/c1-22-18-23(8-7-17-39(2)21-24-14-16-30(42-3)31(19-24)43-4)13-15-29(22)37-32(40)20-25-9-5-10-26-33(25)38-34-27(35(26)41)11-6-12-28(34)36/h5-6,9-16,18-19H,7-8,17,20-21H2,1-4H3,(H,37,40)(H,38,41).

What are the key properties of N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]-2-methylphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide?

N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]-2-methylphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide has a molecular weight of 581.69 g/mol, XLogP of 6.39, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]-2-methylphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide is sourced from PubChem (CID 139770089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).