N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-4-methoxy-3-nitrobenzamide

C29H28N4O6 — CID 46503451

About N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-4-methoxy-3-nitrobenzamide

N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-4-methoxy-3-nitrobenzamide (PubChem CID 46503451) has the molecular formula C29H28N4O6 and a molecular weight of 528.57 g/mol. Its IUPAC name is N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-4-methoxy-3-nitrobenzamide
• PubChem CID: 46503451
• Molecular Formula: C29H28N4O6
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.20
• IUPAC Name: N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-4-methoxy-3-nitrobenzamide
• SMILES: COc1ccc(Nc2c3c(nc4ccc(NC(=O)c5ccc(OC)c([N+](=O)[O-])c5)cc24)CCCC3)cc1OC
• InChI: InChI=1S/C29H28N4O6/c1-37-25-12-8-17(14-24(25)33(35)36)29(34)31-18-9-11-23-21(15-18)28(20-6-4-5-7-22(20)32-23)30-19-10-13-26(38-2)27(16-19)39-3/h8-16H,4-7H2,1-3H3,(H,30,32)(H,31,34)
• InChIKey: SMVHNGGOEJKOHW-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 124.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-4-methoxy-3-nitrobenzamide?

The IUPAC name of N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-4-methoxy-3-nitrobenzamide (CID 46503451) is N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-4-methoxy-3-nitrobenzamide.

What is the SMILES notation for N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-4-methoxy-3-nitrobenzamide?

The canonical SMILES for N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-4-methoxy-3-nitrobenzamide is COc1ccc(Nc2c3c(nc4ccc(NC(=O)c5ccc(OC)c([N+](=O)[O-])c5)cc24)CCCC3)cc1OC.

What is the InChIKey of N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-4-methoxy-3-nitrobenzamide?

The InChIKey is SMVHNGGOEJKOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O6/c1-37-25-12-8-17(14-24(25)33(35)36)29(34)31-18-9-11-23-21(15-18)28(20-6-4-5-7-22(20)32-23)30-19-10-13-26(38-2)27(16-19)39-3/h8-16H,4-7H2,1-3H3,(H,30,32)(H,31,34).

What are the key properties of N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-4-methoxy-3-nitrobenzamide?

N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-4-methoxy-3-nitrobenzamide has a molecular weight of 528.57 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 46503451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).