N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,4-dimethylphenyl)propanediamide

C27H25BrN4O4 — CID 3475732

About N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,4-dimethylphenyl)propanediamide

N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,4-dimethylphenyl)propanediamide (PubChem CID 3475732) has the molecular formula C27H25BrN4O4 and a molecular weight of 549.43 g/mol. Its IUPAC name is N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,4-dimethylphenyl)propanediamide.

Molecular Properties

• Compound Name: N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,4-dimethylphenyl)propanediamide
• PubChem CID: 3475732
• Molecular Formula: C27H25BrN4O4
• Molecular Weight: 549.43 g/mol
• Exact Mass: 548.11
• IUPAC Name: N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,4-dimethylphenyl)propanediamide
• SMILES: COc1cc(C=NNC(=O)CC(=O)Nc2ccc(C)cc2C)cc(Br)c1OCc1ccccc1C#N
• InChI: InChI=1S/C27H25BrN4O4/c1-17-8-9-23(18(2)10-17)31-25(33)13-26(34)32-30-15-19-11-22(28)27(24(12-19)35-3)36-16-21-7-5-4-6-20(21)14-29/h4-12,15H,13,16H2,1-3H3,(H,31,33)(H,32,34)
• InChIKey: HRRMTZCBXXOVIF-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 112.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.43
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,4-dimethylphenyl)propanediamide?

The IUPAC name of N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,4-dimethylphenyl)propanediamide (CID 3475732) is N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,4-dimethylphenyl)propanediamide.

What is the SMILES notation for N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,4-dimethylphenyl)propanediamide?

The canonical SMILES for N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,4-dimethylphenyl)propanediamide is COc1cc(C=NNC(=O)CC(=O)Nc2ccc(C)cc2C)cc(Br)c1OCc1ccccc1C#N.

What is the InChIKey of N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,4-dimethylphenyl)propanediamide?

The InChIKey is HRRMTZCBXXOVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN4O4/c1-17-8-9-23(18(2)10-17)31-25(33)13-26(34)32-30-15-19-11-22(28)27(24(12-19)35-3)36-16-21-7-5-4-6-20(21)14-29/h4-12,15H,13,16H2,1-3H3,(H,31,33)(H,32,34).

What are the key properties of N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,4-dimethylphenyl)propanediamide?

N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,4-dimethylphenyl)propanediamide has a molecular weight of 549.43 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,4-dimethylphenyl)propanediamide is sourced from PubChem (CID 3475732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).