N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine

C26H22I2N2O2 — CID 17245617

About N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine

N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine (PubChem CID 17245617) has the molecular formula C26H22I2N2O2 and a molecular weight of 648.28 g/mol. Its IUPAC name is N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine.

Molecular Properties

• Compound Name: N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
• PubChem CID: 17245617
• Molecular Formula: C26H22I2N2O2
• Molecular Weight: 648.28 g/mol
• Exact Mass: 647.98
• IUPAC Name: N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
• SMILES: COc1ccccc1CN/N=C/c1cc(I)c(OCc2cccc3ccccc23)c(I)c1
• InChI: InChI=1S/C26H22I2N2O2/c1-31-25-12-5-3-8-20(25)16-30-29-15-18-13-23(27)26(24(28)14-18)32-17-21-10-6-9-19-7-2-4-11-22(19)21/h2-15,30H,16-17H2,1H3/b29-15+
• InChIKey: NGYMVISKXMBYLF-WKULSOCRSA-N
• XLogP: 6.76
• TPSA: 42.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.28
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine?

The IUPAC name of N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine (CID 17245617) is N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine.

What is the SMILES notation for N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine?

The canonical SMILES for N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine is COc1ccccc1CN/N=C/c1cc(I)c(OCc2cccc3ccccc23)c(I)c1.

What is the InChIKey of N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine?

The InChIKey is NGYMVISKXMBYLF-WKULSOCRSA-N. The full InChI is InChI=1S/C26H22I2N2O2/c1-31-25-12-5-3-8-20(25)16-30-29-15-18-13-23(27)26(24(28)14-18)32-17-21-10-6-9-19-7-2-4-11-22(19)21/h2-15,30H,16-17H2,1H3/b29-15+.

What are the key properties of N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine?

N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine has a molecular weight of 648.28 g/mol, XLogP of 6.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine is sourced from PubChem (CID 17245617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).