N-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide

C29H32BrN3O5 — CID 5032597

About N-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide

N-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide (PubChem CID 5032597) has the molecular formula C29H32BrN3O5 and a molecular weight of 582.50 g/mol. Its IUPAC name is N-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide.

Molecular Properties

• Compound Name: N-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
• PubChem CID: 5032597
• Molecular Formula: C29H32BrN3O5
• Molecular Weight: 582.50 g/mol
• Exact Mass: 581.15
• IUPAC Name: N-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
• SMILES: COc1ccc(NC(=O)C(C(=O)NN=Cc2cc(Br)c(OCc3ccc(C)cc3)c(OC)c2)C(C)C)cc1
• InChI: InChI=1S/C29H32BrN3O5/c1-18(2)26(28(34)32-22-10-12-23(36-4)13-11-22)29(35)33-31-16-21-14-24(30)27(25(15-21)37-5)38-17-20-8-6-19(3)7-9-20/h6-16,18,26H,17H2,1-5H3,(H,32,34)(H,33,35)
• InChIKey: OYBMUMRAWVGTRB-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 98.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.50
LogP ≤ 5	5.71
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-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide?

The IUPAC name of N-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide (CID 5032597) is N-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide.

What is the SMILES notation for N-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide?

The canonical SMILES for N-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide is COc1ccc(NC(=O)C(C(=O)NN=Cc2cc(Br)c(OCc3ccc(C)cc3)c(OC)c2)C(C)C)cc1.

What is the InChIKey of N-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide?

The InChIKey is OYBMUMRAWVGTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrN3O5/c1-18(2)26(28(34)32-22-10-12-23(36-4)13-11-22)29(35)33-31-16-21-14-24(30)27(25(15-21)37-5)38-17-20-8-6-19(3)7-9-20/h6-16,18,26H,17H2,1-5H3,(H,32,34)(H,33,35).

What are the key properties of N-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide?

N-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide has a molecular weight of 582.50 g/mol, XLogP of 5.71, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide is sourced from PubChem (CID 5032597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).