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

C34H35N3O5 — CID 139770125

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

N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide (PubChem CID 139770125) has the molecular formula C34H35N3O5 and a molecular weight of 565.67 g/mol. Its IUPAC name is N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide
• PubChem CID: 139770125
• Molecular Formula: C34H35N3O5
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.26
• IUPAC Name: N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide
• SMILES: COc1ccc(CN(C)CCc2ccc(NC(=O)Cc3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc2)cc1OC
• InChI: InChI=1S/C34H35N3O5/c1-37(21-23-13-16-28(40-2)30(19-23)42-4)18-17-22-11-14-25(15-12-22)35-31(38)20-24-7-5-8-26-32(24)36-33-27(34(26)39)9-6-10-29(33)41-3/h5-16,19H,17-18,20-21H2,1-4H3,(H,35,38)(H,36,39)
• InChIKey: BAWJPVCJECVUAK-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 92.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide (CID 139770125) is N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide.

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

The canonical SMILES for N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide is COc1ccc(CN(C)CCc2ccc(NC(=O)Cc3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc2)cc1OC.

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

The InChIKey is BAWJPVCJECVUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O5/c1-37(21-23-13-16-28(40-2)30(19-23)42-4)18-17-22-11-14-25(15-12-22)35-31(38)20-24-7-5-8-26-32(24)36-33-27(34(26)39)9-6-10-29(33)41-3/h5-16,19H,17-18,20-21H2,1-4H3,(H,35,38)(H,36,39).

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

N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide has a molecular weight of 565.67 g/mol, XLogP of 5.56, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide is sourced from PubChem (CID 139770125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).