N-[4-[4-[2-(3,4-dimethoxyphenyl)ethylamino]but-2-enyl]phenyl]-9-oxo-10H-acridine-4-carboxamide

C34H33N3O4 — CID 67692252

About N-[4-[4-[2-(3,4-dimethoxyphenyl)ethylamino]but-2-enyl]phenyl]-9-oxo-10H-acridine-4-carboxamide

N-[4-[4-[2-(3,4-dimethoxyphenyl)ethylamino]but-2-enyl]phenyl]-9-oxo-10H-acridine-4-carboxamide (PubChem CID 67692252) has the molecular formula C34H33N3O4 and a molecular weight of 547.66 g/mol. Its IUPAC name is N-[4-[4-[2-(3,4-dimethoxyphenyl)ethylamino]but-2-enyl]phenyl]-9-oxo-10H-acridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[2-(3,4-dimethoxyphenyl)ethylamino]but-2-enyl]phenyl]-9-oxo-10H-acridine-4-carboxamide
• PubChem CID: 67692252
• Molecular Formula: C34H33N3O4
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.25
• IUPAC Name: N-[4-[4-[2-(3,4-dimethoxyphenyl)ethylamino]but-2-enyl]phenyl]-9-oxo-10H-acridine-4-carboxamide
• SMILES: COc1ccc(CCNCC=CCc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC
• InChI: InChI=1S/C34H33N3O4/c1-40-30-18-15-24(22-31(30)41-2)19-21-35-20-6-5-8-23-13-16-25(17-14-23)36-34(39)28-11-7-10-27-32(28)37-29-12-4-3-9-26(29)33(27)38/h3-7,9-18,22,35H,8,19-21H2,1-2H3,(H,36,39)(H,37,38)
• InChIKey: KVTOVLSEDPXFRG-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 92.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(3,4-dimethoxyphenyl)ethylamino]but-2-enyl]phenyl]-9-oxo-10H-acridine-4-carboxamide?

The IUPAC name of N-[4-[4-[2-(3,4-dimethoxyphenyl)ethylamino]but-2-enyl]phenyl]-9-oxo-10H-acridine-4-carboxamide (CID 67692252) is N-[4-[4-[2-(3,4-dimethoxyphenyl)ethylamino]but-2-enyl]phenyl]-9-oxo-10H-acridine-4-carboxamide.

What is the SMILES notation for N-[4-[4-[2-(3,4-dimethoxyphenyl)ethylamino]but-2-enyl]phenyl]-9-oxo-10H-acridine-4-carboxamide?

The canonical SMILES for N-[4-[4-[2-(3,4-dimethoxyphenyl)ethylamino]but-2-enyl]phenyl]-9-oxo-10H-acridine-4-carboxamide is COc1ccc(CCNCC=CCc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC.

What is the InChIKey of N-[4-[4-[2-(3,4-dimethoxyphenyl)ethylamino]but-2-enyl]phenyl]-9-oxo-10H-acridine-4-carboxamide?

The InChIKey is KVTOVLSEDPXFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O4/c1-40-30-18-15-24(22-31(30)41-2)19-21-35-20-6-5-8-23-13-16-25(17-14-23)36-34(39)28-11-7-10-27-32(28)37-29-12-4-3-9-26(29)33(27)38/h3-7,9-18,22,35H,8,19-21H2,1-2H3,(H,36,39)(H,37,38).

What are the key properties of N-[4-[4-[2-(3,4-dimethoxyphenyl)ethylamino]but-2-enyl]phenyl]-9-oxo-10H-acridine-4-carboxamide?

N-[4-[4-[2-(3,4-dimethoxyphenyl)ethylamino]but-2-enyl]phenyl]-9-oxo-10H-acridine-4-carboxamide has a molecular weight of 547.66 g/mol, XLogP of 5.88, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[2-(3,4-dimethoxyphenyl)ethylamino]but-2-enyl]phenyl]-9-oxo-10H-acridine-4-carboxamide is sourced from PubChem (CID 67692252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).