N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-4-(2-ethoxyphenoxy)butanamide

C24H26ClN3O4 — CID 55332893

About N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-4-(2-ethoxyphenoxy)butanamide

N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-4-(2-ethoxyphenoxy)butanamide (PubChem CID 55332893) has the molecular formula C24H26ClN3O4 and a molecular weight of 455.94 g/mol. Its IUPAC name is N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-4-(2-ethoxyphenoxy)butanamide.

Molecular Properties

• Compound Name: N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-4-(2-ethoxyphenoxy)butanamide
• PubChem CID: 55332893
• Molecular Formula: C24H26ClN3O4
• Molecular Weight: 455.94 g/mol
• Exact Mass: 455.16
• IUPAC Name: N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-4-(2-ethoxyphenoxy)butanamide
• SMILES: CCOc1ccccc1OCCCC(=O)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1
• InChI: InChI=1S/C24H26ClN3O4/c1-2-30-20-6-3-4-7-21(20)31-15-5-8-23(29)28(19-13-14-19)16-22-26-27-24(32-22)17-9-11-18(25)12-10-17/h3-4,6-7,9-12,19H,2,5,8,13-16H2,1H3
• InChIKey: PVFLBQNCFORTRI-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 77.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.94
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-4-(2-ethoxyphenoxy)butanamide?

The IUPAC name of N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-4-(2-ethoxyphenoxy)butanamide (CID 55332893) is N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-4-(2-ethoxyphenoxy)butanamide.

What is the SMILES notation for N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-4-(2-ethoxyphenoxy)butanamide?

The canonical SMILES for N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-4-(2-ethoxyphenoxy)butanamide is CCOc1ccccc1OCCCC(=O)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1.

What is the InChIKey of N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-4-(2-ethoxyphenoxy)butanamide?

The InChIKey is PVFLBQNCFORTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O4/c1-2-30-20-6-3-4-7-21(20)31-15-5-8-23(29)28(19-13-14-19)16-22-26-27-24(32-22)17-9-11-18(25)12-10-17/h3-4,6-7,9-12,19H,2,5,8,13-16H2,1H3.

What are the key properties of N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-4-(2-ethoxyphenoxy)butanamide?

N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-4-(2-ethoxyphenoxy)butanamide has a molecular weight of 455.94 g/mol, XLogP of 5.14, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-4-(2-ethoxyphenoxy)butanamide is sourced from PubChem (CID 55332893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).