N-[(E)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine

C23H22BrN3O5 — CID 133171038

About N-[(E)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine

N-[(E)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine (PubChem CID 133171038) has the molecular formula C23H22BrN3O5 and a molecular weight of 500.35 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
• PubChem CID: 133171038
• Molecular Formula: C23H22BrN3O5
• Molecular Weight: 500.35 g/mol
• Exact Mass: 499.07
• IUPAC Name: N-[(E)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
• SMILES: COc1ccc(CN/N=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)cc1OC
• InChI: InChI=1S/C23H22BrN3O5/c1-30-22-10-6-18(12-23(22)31-2)14-26-25-13-17-5-9-21(20(24)11-17)32-15-16-3-7-19(8-4-16)27(28)29/h3-13,26H,14-15H2,1-2H3/b25-13+
• InChIKey: ATGJLAGDMFZROE-DHRITJCHSA-N
• XLogP: 5.08
• TPSA: 95.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.35
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 N-[(E)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine?

The IUPAC name of N-[(E)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine (CID 133171038) is N-[(E)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine.

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

The canonical SMILES for N-[(E)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine is COc1ccc(CN/N=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)cc1OC.

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

The InChIKey is ATGJLAGDMFZROE-DHRITJCHSA-N. The full InChI is InChI=1S/C23H22BrN3O5/c1-30-22-10-6-18(12-23(22)31-2)14-26-25-13-17-5-9-21(20(24)11-17)32-15-16-3-7-19(8-4-16)27(28)29/h3-13,26H,14-15H2,1-2H3/b25-13+.

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

N-[(E)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine has a molecular weight of 500.35 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine is sourced from PubChem (CID 133171038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).