N'-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(4-bromo-2-methylphenyl)oxamide

C29H25Br2N3O4 — CID 4097113

About N'-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(4-bromo-2-methylphenyl)oxamide

N'-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(4-bromo-2-methylphenyl)oxamide (PubChem CID 4097113) has the molecular formula C29H25Br2N3O4 and a molecular weight of 639.34 g/mol. Its IUPAC name is N'-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(4-bromo-2-methylphenyl)oxamide.

Molecular Properties

• Compound Name: N'-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(4-bromo-2-methylphenyl)oxamide
• PubChem CID: 4097113
• Molecular Formula: C29H25Br2N3O4
• Molecular Weight: 639.34 g/mol
• Exact Mass: 637.02
• IUPAC Name: N'-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(4-bromo-2-methylphenyl)oxamide
• SMILES: CCOc1cc(C=NNC(=O)C(=O)Nc2ccc(Br)cc2C)cc(Br)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C29H25Br2N3O4/c1-3-37-26-15-19(16-32-34-29(36)28(35)33-25-12-11-22(30)13-18(25)2)14-24(31)27(26)38-17-21-9-6-8-20-7-4-5-10-23(20)21/h4-16H,3,17H2,1-2H3,(H,33,35)(H,34,36)
• InChIKey: JNICAAUPVXVGKJ-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.34
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(4-bromo-2-methylphenyl)oxamide?

The IUPAC name of N'-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(4-bromo-2-methylphenyl)oxamide (CID 4097113) is N'-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(4-bromo-2-methylphenyl)oxamide.

What is the SMILES notation for N'-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(4-bromo-2-methylphenyl)oxamide?

The canonical SMILES for N'-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(4-bromo-2-methylphenyl)oxamide is CCOc1cc(C=NNC(=O)C(=O)Nc2ccc(Br)cc2C)cc(Br)c1OCc1cccc2ccccc12.

What is the InChIKey of N'-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(4-bromo-2-methylphenyl)oxamide?

The InChIKey is JNICAAUPVXVGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Br2N3O4/c1-3-37-26-15-19(16-32-34-29(36)28(35)33-25-12-11-22(30)13-18(25)2)14-24(31)27(26)38-17-21-9-6-8-20-7-4-5-10-23(20)21/h4-16H,3,17H2,1-2H3,(H,33,35)(H,34,36).

What are the key properties of N'-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(4-bromo-2-methylphenyl)oxamide?

N'-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(4-bromo-2-methylphenyl)oxamide has a molecular weight of 639.34 g/mol, XLogP of 6.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(4-bromo-2-methylphenyl)oxamide is sourced from PubChem (CID 4097113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).