N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide

C27H28N4O7 — CID 4527998

About N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide

N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide (PubChem CID 4527998) has the molecular formula C27H28N4O7 and a molecular weight of 520.54 g/mol. Its IUPAC name is N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide.

Molecular Properties

• Compound Name: N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
• PubChem CID: 4527998
• Molecular Formula: C27H28N4O7
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.20
• IUPAC Name: N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
• SMILES: CCOc1ccc(NC(=O)CC(=O)NN=Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)cc1
• InChI: InChI=1S/C27H28N4O7/c1-3-36-23-12-8-21(9-13-23)29-26(32)16-27(33)30-28-17-20-7-14-24(25(15-20)37-4-2)38-18-19-5-10-22(11-6-19)31(34)35/h5-15,17H,3-4,16,18H2,1-2H3,(H,29,32)(H,30,33)
• InChIKey: WKVBOGPCRHCURQ-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 141.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide?

The IUPAC name of N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide (CID 4527998) is N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide.

What is the SMILES notation for N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide?

The canonical SMILES for N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide is CCOc1ccc(NC(=O)CC(=O)NN=Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)cc1.

What is the InChIKey of N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide?

The InChIKey is WKVBOGPCRHCURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O7/c1-3-36-23-12-8-21(9-13-23)29-26(32)16-27(33)30-28-17-20-7-14-24(25(15-20)37-4-2)38-18-19-5-10-22(11-6-19)31(34)35/h5-15,17H,3-4,16,18H2,1-2H3,(H,29,32)(H,30,33).

What are the key properties of N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide?

N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide has a molecular weight of 520.54 g/mol, XLogP of 4.45, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide is sourced from PubChem (CID 4527998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).