N-[(Z)-[5-chloro-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine

C22H20ClIN2O2 — CID 29148134

About N-[(Z)-[5-chloro-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine

N-[(Z)-[5-chloro-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine (PubChem CID 29148134) has the molecular formula C22H20ClIN2O2 and a molecular weight of 506.77 g/mol. Its IUPAC name is N-[(Z)-[5-chloro-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine.

Molecular Properties

• Compound Name: N-[(Z)-[5-chloro-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
• PubChem CID: 29148134
• Molecular Formula: C22H20ClIN2O2
• Molecular Weight: 506.77 g/mol
• Exact Mass: 506.03
• IUPAC Name: N-[(Z)-[5-chloro-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
• SMILES: COc1ccccc1CN/N=C\c1cc(Cl)ccc1OCc1ccc(I)cc1
• InChI: InChI=1S/C22H20ClIN2O2/c1-27-21-5-3-2-4-17(21)13-25-26-14-18-12-19(23)8-11-22(18)28-15-16-6-9-20(24)10-7-16/h2-12,14,25H,13,15H2,1H3/b26-14-
• InChIKey: GWCXWMXVPFEZHW-WGARJPEWSA-N
• XLogP: 5.66
• TPSA: 42.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.77
LogP ≤ 5	5.66
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-[(Z)-[5-chloro-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine?

The IUPAC name of N-[(Z)-[5-chloro-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine (CID 29148134) is N-[(Z)-[5-chloro-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine.

What is the SMILES notation for N-[(Z)-[5-chloro-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine?

The canonical SMILES for N-[(Z)-[5-chloro-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine is COc1ccccc1CN/N=C\c1cc(Cl)ccc1OCc1ccc(I)cc1.

What is the InChIKey of N-[(Z)-[5-chloro-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine?

The InChIKey is GWCXWMXVPFEZHW-WGARJPEWSA-N. The full InChI is InChI=1S/C22H20ClIN2O2/c1-27-21-5-3-2-4-17(21)13-25-26-14-18-12-19(23)8-11-22(18)28-15-16-6-9-20(24)10-7-16/h2-12,14,25H,13,15H2,1H3/b26-14-.

What are the key properties of N-[(Z)-[5-chloro-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine?

N-[(Z)-[5-chloro-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine has a molecular weight of 506.77 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[5-chloro-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine is sourced from PubChem (CID 29148134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).