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

C26H23BrN4O4 — CID 4039203

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

N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-phenylbutanediamide (PubChem CID 4039203) has the molecular formula C26H23BrN4O4 and a molecular weight of 535.40 g/mol. Its IUPAC name is N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-phenylbutanediamide.

Molecular Properties

• Compound Name: N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-phenylbutanediamide
• PubChem CID: 4039203
• Molecular Formula: C26H23BrN4O4
• Molecular Weight: 535.40 g/mol
• Exact Mass: 534.09
• IUPAC Name: N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-phenylbutanediamide
• SMILES: COc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2)cc(Br)c1OCc1ccccc1C#N
• InChI: InChI=1S/C26H23BrN4O4/c1-34-23-14-18(13-22(27)26(23)35-17-20-8-6-5-7-19(20)15-28)16-29-31-25(33)12-11-24(32)30-21-9-3-2-4-10-21/h2-10,13-14,16H,11-12,17H2,1H3,(H,30,32)(H,31,33)
• InChIKey: VVZXDRQCUPJFRL-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 112.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.40
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-phenylbutanediamide?

The IUPAC name of N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-phenylbutanediamide (CID 4039203) is N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-phenylbutanediamide.

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

The canonical SMILES for N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-phenylbutanediamide is COc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2)cc(Br)c1OCc1ccccc1C#N.

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

The InChIKey is VVZXDRQCUPJFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN4O4/c1-34-23-14-18(13-22(27)26(23)35-17-20-8-6-5-7-19(20)15-28)16-29-31-25(33)12-11-24(32)30-21-9-3-2-4-10-21/h2-10,13-14,16H,11-12,17H2,1H3,(H,30,32)(H,31,33).

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

N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-phenylbutanediamide has a molecular weight of 535.40 g/mol, XLogP of 4.78, 10 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-phenylbutanediamide is sourced from PubChem (CID 4039203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).