N-[3-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide

C35H37N3O6 — CID 139770079

About N-[3-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide

N-[3-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide (PubChem CID 139770079) has the molecular formula C35H37N3O6 and a molecular weight of 595.70 g/mol. Its IUPAC name is N-[3-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[3-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide
• PubChem CID: 139770079
• Molecular Formula: C35H37N3O6
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.27
• IUPAC Name: N-[3-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide
• SMILES: COc1ccc(CN(C)CCCOc2cccc(NC(=O)Cc3cccc4c(=O)c5cccc(OC)c5[nH]c34)c2)cc1OC
• InChI: InChI=1S/C35H37N3O6/c1-38(22-23-15-16-29(41-2)31(19-23)43-4)17-8-18-44-26-11-6-10-25(21-26)36-32(39)20-24-9-5-12-27-33(24)37-34-28(35(27)40)13-7-14-30(34)42-3/h5-7,9-16,19,21H,8,17-18,20,22H2,1-4H3,(H,36,39)(H,37,40)
• InChIKey: YTRKQAVFFHQGDD-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 102.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide (CID 139770079) is N-[3-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide.

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

The canonical SMILES for N-[3-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide is COc1ccc(CN(C)CCCOc2cccc(NC(=O)Cc3cccc4c(=O)c5cccc(OC)c5[nH]c34)c2)cc1OC.

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

The InChIKey is YTRKQAVFFHQGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O6/c1-38(22-23-15-16-29(41-2)31(19-23)43-4)17-8-18-44-26-11-6-10-25(21-26)36-32(39)20-24-9-5-12-27-33(24)37-34-28(35(27)40)13-7-14-30(34)42-3/h5-7,9-16,19,21H,8,17-18,20,22H2,1-4H3,(H,36,39)(H,37,40).

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

N-[3-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide has a molecular weight of 595.70 g/mol, XLogP of 5.79, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide is sourced from PubChem (CID 139770079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).