N-[(E)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-methylbenzamide

C27H23IN2O3 — CID 19060876

About N-[(E)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-methylbenzamide

N-[(E)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-methylbenzamide (PubChem CID 19060876) has the molecular formula C27H23IN2O3 and a molecular weight of 550.40 g/mol. Its IUPAC name is N-[(E)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[(E)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-methylbenzamide
• PubChem CID: 19060876
• Molecular Formula: C27H23IN2O3
• Molecular Weight: 550.40 g/mol
• Exact Mass: 550.08
• IUPAC Name: N-[(E)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-methylbenzamide
• SMILES: COc1cc(/C=N/NC(=O)c2ccccc2C)cc(I)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C27H23IN2O3/c1-18-8-3-5-12-22(18)27(31)30-29-16-19-14-24(28)26(25(15-19)32-2)33-17-21-11-7-10-20-9-4-6-13-23(20)21/h3-16H,17H2,1-2H3,(H,30,31)/b29-16+
• InChIKey: RMPXIXVGXAYJEH-MUFRIFMGSA-N
• XLogP: 6.10
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.40
LogP ≤ 5	6.10
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-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-methylbenzamide?

The IUPAC name of N-[(E)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-methylbenzamide (CID 19060876) is N-[(E)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-methylbenzamide.

What is the SMILES notation for N-[(E)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-methylbenzamide?

The canonical SMILES for N-[(E)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-methylbenzamide is COc1cc(/C=N/NC(=O)c2ccccc2C)cc(I)c1OCc1cccc2ccccc12.

What is the InChIKey of N-[(E)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-methylbenzamide?

The InChIKey is RMPXIXVGXAYJEH-MUFRIFMGSA-N. The full InChI is InChI=1S/C27H23IN2O3/c1-18-8-3-5-12-22(18)27(31)30-29-16-19-14-24(28)26(25(15-19)32-2)33-17-21-11-7-10-20-9-4-6-13-23(20)21/h3-16H,17H2,1-2H3,(H,30,31)/b29-16+.

What are the key properties of N-[(E)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-methylbenzamide?

N-[(E)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-methylbenzamide has a molecular weight of 550.40 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-methylbenzamide is sourced from PubChem (CID 19060876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).