N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide

C24H20ClIN6O3 — CID 6322985

About N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide

N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide (PubChem CID 6322985) has the molecular formula C24H20ClIN6O3 and a molecular weight of 602.82 g/mol. Its IUPAC name is N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
• PubChem CID: 6322985
• Molecular Formula: C24H20ClIN6O3
• Molecular Weight: 602.82 g/mol
• Exact Mass: 602.03
• IUPAC Name: N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
• SMILES: COc1cc(/C=N/NC(=O)Cn2nnc(-c3ccccc3)n2)cc(I)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C24H20ClIN6O3/c1-34-21-12-17(11-20(26)23(21)35-15-16-7-9-19(25)10-8-16)13-27-28-22(33)14-32-30-24(29-31-32)18-5-3-2-4-6-18/h2-13H,14-15H2,1H3,(H,28,33)/b27-13+
• InChIKey: SXUWKJKLJLHFOU-UVHMKAGCSA-N
• XLogP: 4.34
• TPSA: 103.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.82
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide?

The IUPAC name of N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide (CID 6322985) is N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide.

What is the SMILES notation for N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide?

The canonical SMILES for N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide is COc1cc(/C=N/NC(=O)Cn2nnc(-c3ccccc3)n2)cc(I)c1OCc1ccc(Cl)cc1.

What is the InChIKey of N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide?

The InChIKey is SXUWKJKLJLHFOU-UVHMKAGCSA-N. The full InChI is InChI=1S/C24H20ClIN6O3/c1-34-21-12-17(11-20(26)23(21)35-15-16-7-9-19(25)10-8-16)13-27-28-22(33)14-32-30-24(29-31-32)18-5-3-2-4-6-18/h2-13H,14-15H2,1H3,(H,28,33)/b27-13+.

What are the key properties of N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide?

N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide has a molecular weight of 602.82 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide is sourced from PubChem (CID 6322985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).