4-ethoxy-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline

C23H24N2O5 — CID 126121890

About 4-ethoxy-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline

4-ethoxy-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline (PubChem CID 126121890) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 4-ethoxy-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline.

Molecular Properties

• Compound Name: 4-ethoxy-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
• PubChem CID: 126121890
• Molecular Formula: C23H24N2O5
• Molecular Weight: 408.45 g/mol
• Exact Mass: 408.17
• IUPAC Name: 4-ethoxy-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
• SMILES: CCOc1ccc(NCc2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)cc1
• InChI: InChI=1S/C23H24N2O5/c1-3-29-21-11-7-19(8-12-21)24-15-18-6-13-22(23(14-18)28-2)30-16-17-4-9-20(10-5-17)25(26)27/h4-14,24H,3,15-16H2,1-2H3
• InChIKey: MUUIGHRAXRYXJV-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 82.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.45
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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 4-ethoxy-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline?

The IUPAC name of 4-ethoxy-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline (CID 126121890) is 4-ethoxy-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline.

What is the SMILES notation for 4-ethoxy-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline?

The canonical SMILES for 4-ethoxy-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline is CCOc1ccc(NCc2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)cc1.

What is the InChIKey of 4-ethoxy-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline?

The InChIKey is MUUIGHRAXRYXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-3-29-21-11-7-19(8-12-21)24-15-18-6-13-22(23(14-18)28-2)30-16-17-4-9-20(10-5-17)25(26)27/h4-14,24H,3,15-16H2,1-2H3.

What are the key properties of 4-ethoxy-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline?

4-ethoxy-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline has a molecular weight of 408.45 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline is sourced from PubChem (CID 126121890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).