5-hexan-2-yl-3-[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazole;2-methylbutanimidamide

C31H40N4O2 — CID 145056874

About 5-hexan-2-yl-3-[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazole;2-methylbutanimidamide

5-hexan-2-yl-3-[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazole;2-methylbutanimidamide (PubChem CID 145056874) has the molecular formula C31H40N4O2 and a molecular weight of 500.69 g/mol. Its IUPAC name is 5-hexan-2-yl-3-[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazole;2-methylbutanimidamide.

Molecular Properties

• Compound Name: 5-hexan-2-yl-3-[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazole;2-methylbutanimidamide
• PubChem CID: 145056874
• Molecular Formula: C31H40N4O2
• Molecular Weight: 500.69 g/mol
• Exact Mass: 500.32
• IUPAC Name: 5-hexan-2-yl-3-[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazole;2-methylbutanimidamide
• SMILES: CCCCC(C)c1nc(-c2ccc3cc(OCc4ccc(C)cc4)ccc3c2)no1.[H]/N=C(\N)C(C)CC
• InChI: InChI=1S/C26H28N2O2.C5H12N2/c1-4-5-6-19(3)26-27-25(28-30-26)23-12-11-22-16-24(14-13-21(22)15-23)29-17-20-9-7-18(2)8-10-20;1-3-4(2)5(6)7/h7-16,19H,4-6,17H2,1-3H3;4H,3H2,1-2H3,(H3,6,7)
• InChIKey: DPWWMSLCZRJRAO-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 98.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.69
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-hexan-2-yl-3-[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazole;2-methylbutanimidamide?

The IUPAC name of 5-hexan-2-yl-3-[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazole;2-methylbutanimidamide (CID 145056874) is 5-hexan-2-yl-3-[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazole;2-methylbutanimidamide.

What is the SMILES notation for 5-hexan-2-yl-3-[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazole;2-methylbutanimidamide?

The canonical SMILES for 5-hexan-2-yl-3-[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazole;2-methylbutanimidamide is CCCCC(C)c1nc(-c2ccc3cc(OCc4ccc(C)cc4)ccc3c2)no1.[H]/N=C(\N)C(C)CC.

What is the InChIKey of 5-hexan-2-yl-3-[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazole;2-methylbutanimidamide?

The InChIKey is DPWWMSLCZRJRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2.C5H12N2/c1-4-5-6-19(3)26-27-25(28-30-26)23-12-11-22-16-24(14-13-21(22)15-23)29-17-20-9-7-18(2)8-10-20;1-3-4(2)5(6)7/h7-16,19H,4-6,17H2,1-3H3;4H,3H2,1-2H3,(H3,6,7).

What are the key properties of 5-hexan-2-yl-3-[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazole;2-methylbutanimidamide?

5-hexan-2-yl-3-[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazole;2-methylbutanimidamide has a molecular weight of 500.69 g/mol, XLogP of 8.04, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hexan-2-yl-3-[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazole;2-methylbutanimidamide is sourced from PubChem (CID 145056874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).