N'-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-N-(2,4-dimethylphenyl)propanediamide

C29H26BrN3O3 — CID 3373679

About N'-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-N-(2,4-dimethylphenyl)propanediamide

N'-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-N-(2,4-dimethylphenyl)propanediamide (PubChem CID 3373679) has the molecular formula C29H26BrN3O3 and a molecular weight of 544.45 g/mol. Its IUPAC name is N'-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-N-(2,4-dimethylphenyl)propanediamide.

Molecular Properties

• Compound Name: N'-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-N-(2,4-dimethylphenyl)propanediamide
• PubChem CID: 3373679
• Molecular Formula: C29H26BrN3O3
• Molecular Weight: 544.45 g/mol
• Exact Mass: 543.12
• IUPAC Name: N'-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-N-(2,4-dimethylphenyl)propanediamide
• SMILES: Cc1ccc(NC(=O)CC(=O)NN=Cc2c(OCc3ccc(Br)cc3)ccc3ccccc23)c(C)c1
• InChI: InChI=1S/C29H26BrN3O3/c1-19-7-13-26(20(2)15-19)32-28(34)16-29(35)33-31-17-25-24-6-4-3-5-22(24)10-14-27(25)36-18-21-8-11-23(30)12-9-21/h3-15,17H,16,18H2,1-2H3,(H,32,34)(H,33,35)
• InChIKey: KMSFLPLTWXXWPU-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.45
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-N-(2,4-dimethylphenyl)propanediamide?

The IUPAC name of N'-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-N-(2,4-dimethylphenyl)propanediamide (CID 3373679) is N'-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-N-(2,4-dimethylphenyl)propanediamide.

What is the SMILES notation for N'-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-N-(2,4-dimethylphenyl)propanediamide?

The canonical SMILES for N'-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-N-(2,4-dimethylphenyl)propanediamide is Cc1ccc(NC(=O)CC(=O)NN=Cc2c(OCc3ccc(Br)cc3)ccc3ccccc23)c(C)c1.

What is the InChIKey of N'-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-N-(2,4-dimethylphenyl)propanediamide?

The InChIKey is KMSFLPLTWXXWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrN3O3/c1-19-7-13-26(20(2)15-19)32-28(34)16-29(35)33-31-17-25-24-6-4-3-5-22(24)10-14-27(25)36-18-21-8-11-23(30)12-9-21/h3-15,17H,16,18H2,1-2H3,(H,32,34)(H,33,35).

What are the key properties of N'-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-N-(2,4-dimethylphenyl)propanediamide?

N'-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-N-(2,4-dimethylphenyl)propanediamide has a molecular weight of 544.45 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-N-(2,4-dimethylphenyl)propanediamide is sourced from PubChem (CID 3373679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).