N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine

C23H22IN3O5 — CID 17245653

About N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine

N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine (PubChem CID 17245653) has the molecular formula C23H22IN3O5 and a molecular weight of 547.35 g/mol. Its IUPAC name is N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine.

Molecular Properties

• Compound Name: N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
• PubChem CID: 17245653
• Molecular Formula: C23H22IN3O5
• Molecular Weight: 547.35 g/mol
• Exact Mass: 547.06
• IUPAC Name: N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
• SMILES: COc1ccccc1CN/N=C/c1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1
• InChI: InChI=1S/C23H22IN3O5/c1-30-21-6-4-3-5-18(21)14-26-25-13-17-11-20(24)23(22(12-17)31-2)32-15-16-7-9-19(10-8-16)27(28)29/h3-13,26H,14-15H2,1-2H3/b25-13+
• InChIKey: RPCMEXQOGOCDHR-DHRITJCHSA-N
• XLogP: 4.92
• TPSA: 95.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.35
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine?

The IUPAC name of N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine (CID 17245653) is N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine.

What is the SMILES notation for N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine?

The canonical SMILES for N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine is COc1ccccc1CN/N=C/c1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1.

What is the InChIKey of N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine?

The InChIKey is RPCMEXQOGOCDHR-DHRITJCHSA-N. The full InChI is InChI=1S/C23H22IN3O5/c1-30-21-6-4-3-5-18(21)14-26-25-13-17-11-20(24)23(22(12-17)31-2)32-15-16-7-9-19(10-8-16)27(28)29/h3-13,26H,14-15H2,1-2H3/b25-13+.

What are the key properties of N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine?

N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine has a molecular weight of 547.35 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine is sourced from PubChem (CID 17245653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).