N'-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide

C27H25IN4O5 — CID 4015563

About N'-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide

N'-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide (PubChem CID 4015563) has the molecular formula C27H25IN4O5 and a molecular weight of 612.42 g/mol. Its IUPAC name is N'-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide.

Molecular Properties

• Compound Name: N'-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
• PubChem CID: 4015563
• Molecular Formula: C27H25IN4O5
• Molecular Weight: 612.42 g/mol
• Exact Mass: 612.09
• IUPAC Name: N'-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
• SMILES: CCOc1ccc(NC(=O)CC(=O)NN=Cc2cc(I)c(OCc3ccccc3C#N)c(OC)c2)cc1
• InChI: InChI=1S/C27H25IN4O5/c1-3-36-22-10-8-21(9-11-22)31-25(33)14-26(34)32-30-16-18-12-23(28)27(24(13-18)35-2)37-17-20-7-5-4-6-19(20)15-29/h4-13,16H,3,14,17H2,1-2H3,(H,31,33)(H,32,34)
• InChIKey: KTGSHPYDQPNMPU-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 122.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.42
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide?

The IUPAC name of N'-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide (CID 4015563) is N'-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide.

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

The canonical SMILES for N'-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide is CCOc1ccc(NC(=O)CC(=O)NN=Cc2cc(I)c(OCc3ccccc3C#N)c(OC)c2)cc1.

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

The InChIKey is KTGSHPYDQPNMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25IN4O5/c1-3-36-22-10-8-21(9-11-22)31-25(33)14-26(34)32-30-16-18-12-23(28)27(24(13-18)35-2)37-17-20-7-5-4-6-19(20)15-29/h4-13,16H,3,14,17H2,1-2H3,(H,31,33)(H,32,34).

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

N'-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide has a molecular weight of 612.42 g/mol, XLogP of 4.63, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide is sourced from PubChem (CID 4015563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).