2-(2,5-dimethylphenyl)-N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide

C30H29IN2O3 — CID 126364397

About 2-(2,5-dimethylphenyl)-N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide

2-(2,5-dimethylphenyl)-N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide (PubChem CID 126364397) has the molecular formula C30H29IN2O3 and a molecular weight of 592.48 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(2,5-dimethylphenyl)-N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
• PubChem CID: 126364397
• Molecular Formula: C30H29IN2O3
• Molecular Weight: 592.48 g/mol
• Exact Mass: 592.12
• IUPAC Name: 2-(2,5-dimethylphenyl)-N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
• SMILES: CCOc1cc(/C=N/NC(=O)Cc2cc(C)ccc2C)cc(I)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C30H29IN2O3/c1-4-35-28-16-22(18-32-33-29(34)17-25-14-20(2)12-13-21(25)3)15-27(31)30(28)36-19-24-10-7-9-23-8-5-6-11-26(23)24/h5-16,18H,4,17,19H2,1-3H3,(H,33,34)/b32-18+
• InChIKey: BKWDBLCBXWCCAT-KCSSXMTESA-N
• XLogP: 6.73
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.48
LogP ≤ 5	6.73
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 2-(2,5-dimethylphenyl)-N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide?

The IUPAC name of 2-(2,5-dimethylphenyl)-N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide (CID 126364397) is 2-(2,5-dimethylphenyl)-N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide.

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

The canonical SMILES for 2-(2,5-dimethylphenyl)-N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide is CCOc1cc(/C=N/NC(=O)Cc2cc(C)ccc2C)cc(I)c1OCc1cccc2ccccc12.

What is the InChIKey of 2-(2,5-dimethylphenyl)-N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide?

The InChIKey is BKWDBLCBXWCCAT-KCSSXMTESA-N. The full InChI is InChI=1S/C30H29IN2O3/c1-4-35-28-16-22(18-32-33-29(34)17-25-14-20(2)12-13-21(25)3)15-27(31)30(28)36-19-24-10-7-9-23-8-5-6-11-26(23)24/h5-16,18H,4,17,19H2,1-3H3,(H,33,34)/b32-18+.

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

2-(2,5-dimethylphenyl)-N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide has a molecular weight of 592.48 g/mol, XLogP of 6.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,5-dimethylphenyl)-N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 126364397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).