N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide

C31H31N3O4 — CID 4519852

About N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide

N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide (PubChem CID 4519852) has the molecular formula C31H31N3O4 and a molecular weight of 509.61 g/mol. Its IUPAC name is N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide.

Molecular Properties

• Compound Name: N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide
• PubChem CID: 4519852
• Molecular Formula: C31H31N3O4
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.23
• IUPAC Name: N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide
• SMILES: CCOc1cc(C=NNC(=O)CC(=O)Nc2ccccc2CC)ccc1OCc1cccc2ccccc12
• InChI: InChI=1S/C31H31N3O4/c1-3-23-10-6-8-15-27(23)33-30(35)19-31(36)34-32-20-22-16-17-28(29(18-22)37-4-2)38-21-25-13-9-12-24-11-5-7-14-26(24)25/h5-18,20H,3-4,19,21H2,1-2H3,(H,33,35)(H,34,36)
• InChIKey: KHPMPRFZGVLDEZ-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide?

The IUPAC name of N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide (CID 4519852) is N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide.

What is the SMILES notation for N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide?

The canonical SMILES for N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide is CCOc1cc(C=NNC(=O)CC(=O)Nc2ccccc2CC)ccc1OCc1cccc2ccccc12.

What is the InChIKey of N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide?

The InChIKey is KHPMPRFZGVLDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O4/c1-3-23-10-6-8-15-27(23)33-30(35)19-31(36)34-32-20-22-16-17-28(29(18-22)37-4-2)38-21-25-13-9-12-24-11-5-7-14-26(24)25/h5-18,20H,3-4,19,21H2,1-2H3,(H,33,35)(H,34,36).

What are the key properties of N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide?

N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide has a molecular weight of 509.61 g/mol, XLogP of 5.86, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide is sourced from PubChem (CID 4519852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).