N-[[4-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide

C28H26I2N4O4 — CID 5134228

About N-[[4-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide

N-[[4-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide (PubChem CID 5134228) has the molecular formula C28H26I2N4O4 and a molecular weight of 736.35 g/mol. Its IUPAC name is N-[[4-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide.

Molecular Properties

• Compound Name: N-[[4-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
• PubChem CID: 5134228
• Molecular Formula: C28H26I2N4O4
• Molecular Weight: 736.35 g/mol
• Exact Mass: 736.00
• IUPAC Name: N-[[4-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
• SMILES: COc1ccc(NC(=O)C(C(=O)NN=Cc2cc(I)c(OCc3ccc(C#N)cc3)c(I)c2)C(C)C)cc1
• InChI: InChI=1S/C28H26I2N4O4/c1-17(2)25(27(35)33-21-8-10-22(37-3)11-9-21)28(36)34-32-15-20-12-23(29)26(24(30)13-20)38-16-19-6-4-18(14-31)5-7-19/h4-13,15,17,25H,16H2,1-3H3,(H,33,35)(H,34,36)
• InChIKey: DZIGWVSJRMICBT-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 112.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.35
LogP ≤ 5	5.72
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide?

The IUPAC name of N-[[4-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide (CID 5134228) is N-[[4-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide.

What is the SMILES notation for N-[[4-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide?

The canonical SMILES for N-[[4-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide is COc1ccc(NC(=O)C(C(=O)NN=Cc2cc(I)c(OCc3ccc(C#N)cc3)c(I)c2)C(C)C)cc1.

What is the InChIKey of N-[[4-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide?

The InChIKey is DZIGWVSJRMICBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26I2N4O4/c1-17(2)25(27(35)33-21-8-10-22(37-3)11-9-21)28(36)34-32-15-20-12-23(29)26(24(30)13-20)38-16-19-6-4-18(14-31)5-7-19/h4-13,15,17,25H,16H2,1-3H3,(H,33,35)(H,34,36).

What are the key properties of N-[[4-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide?

N-[[4-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide has a molecular weight of 736.35 g/mol, XLogP of 5.72, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide is sourced from PubChem (CID 5134228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).