1-(2,6-dichlorophenyl)-N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]methanamine

C22H19Cl2N3O4 — CID 19059946

About 1-(2,6-dichlorophenyl)-N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]methanamine

1-(2,6-dichlorophenyl)-N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]methanamine (PubChem CID 19059946) has the molecular formula C22H19Cl2N3O4 and a molecular weight of 460.32 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]methanamine.

Molecular Properties

• Compound Name: 1-(2,6-dichlorophenyl)-N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]methanamine
• PubChem CID: 19059946
• Molecular Formula: C22H19Cl2N3O4
• Molecular Weight: 460.32 g/mol
• Exact Mass: 459.08
• IUPAC Name: 1-(2,6-dichlorophenyl)-N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]methanamine
• SMILES: COc1cc(/C=N/NCc2c(Cl)cccc2Cl)ccc1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C22H19Cl2N3O4/c1-30-22-11-16(12-25-26-13-18-19(23)3-2-4-20(18)24)7-10-21(22)31-14-15-5-8-17(9-6-15)27(28)29/h2-12,26H,13-14H2,1H3/b25-12+
• InChIKey: NCNLROGEIXYMAD-BRJLIKDPSA-N
• XLogP: 5.61
• TPSA: 85.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.32
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 1-(2,6-dichlorophenyl)-N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]methanamine?

The IUPAC name of 1-(2,6-dichlorophenyl)-N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]methanamine (CID 19059946) is 1-(2,6-dichlorophenyl)-N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]methanamine.

What is the SMILES notation for 1-(2,6-dichlorophenyl)-N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]methanamine?

The canonical SMILES for 1-(2,6-dichlorophenyl)-N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]methanamine is COc1cc(/C=N/NCc2c(Cl)cccc2Cl)ccc1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 1-(2,6-dichlorophenyl)-N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]methanamine?

The InChIKey is NCNLROGEIXYMAD-BRJLIKDPSA-N. The full InChI is InChI=1S/C22H19Cl2N3O4/c1-30-22-11-16(12-25-26-13-18-19(23)3-2-4-20(18)24)7-10-21(22)31-14-15-5-8-17(9-6-15)27(28)29/h2-12,26H,13-14H2,1H3/b25-12+.

What are the key properties of 1-(2,6-dichlorophenyl)-N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]methanamine?

1-(2,6-dichlorophenyl)-N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]methanamine has a molecular weight of 460.32 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-dichlorophenyl)-N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]methanamine is sourced from PubChem (CID 19059946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).