N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-methoxyphenyl)propanediamide

C25H23Br2N3O5 — CID 4533761

About N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-methoxyphenyl)propanediamide

N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-methoxyphenyl)propanediamide (PubChem CID 4533761) has the molecular formula C25H23Br2N3O5 and a molecular weight of 605.28 g/mol. Its IUPAC name is N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-methoxyphenyl)propanediamide.

Molecular Properties

• Compound Name: N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-methoxyphenyl)propanediamide
• PubChem CID: 4533761
• Molecular Formula: C25H23Br2N3O5
• Molecular Weight: 605.28 g/mol
• Exact Mass: 603.00
• IUPAC Name: N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-methoxyphenyl)propanediamide
• SMILES: COc1cccc(NC(=O)CC(=O)NN=Cc2cc(Br)c(OCc3ccc(Br)cc3)c(OC)c2)c1
• InChI: InChI=1S/C25H23Br2N3O5/c1-33-20-5-3-4-19(12-20)29-23(31)13-24(32)30-28-14-17-10-21(27)25(22(11-17)34-2)35-15-16-6-8-18(26)9-7-16/h3-12,14H,13,15H2,1-2H3,(H,29,31)(H,30,32)
• InChIKey: FWICABXOLNFBBW-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 98.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.28
LogP ≤ 5	5.29
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-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-methoxyphenyl)propanediamide?

The IUPAC name of N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-methoxyphenyl)propanediamide (CID 4533761) is N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-methoxyphenyl)propanediamide.

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

The canonical SMILES for N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-methoxyphenyl)propanediamide is COc1cccc(NC(=O)CC(=O)NN=Cc2cc(Br)c(OCc3ccc(Br)cc3)c(OC)c2)c1.

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

The InChIKey is FWICABXOLNFBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Br2N3O5/c1-33-20-5-3-4-19(12-20)29-23(31)13-24(32)30-28-14-17-10-21(27)25(22(11-17)34-2)35-15-16-6-8-18(26)9-7-16/h3-12,14H,13,15H2,1-2H3,(H,29,31)(H,30,32).

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

N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-methoxyphenyl)propanediamide has a molecular weight of 605.28 g/mol, XLogP of 5.29, 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-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-methoxyphenyl)propanediamide is sourced from PubChem (CID 4533761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).