2-[4-(2-chlorophenyl)piperidin-1-yl]-N-[[3-[1-(3,4-dimethylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine

C28H35ClN4O — CID 25071256

About 2-[4-(2-chlorophenyl)piperidin-1-yl]-N-[[3-[1-(3,4-dimethylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine

2-[4-(2-chlorophenyl)piperidin-1-yl]-N-[[3-[1-(3,4-dimethylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine (PubChem CID 25071256) has the molecular formula C28H35ClN4O and a molecular weight of 479.07 g/mol. Its IUPAC name is 2-[4-(2-chlorophenyl)piperidin-1-yl]-N-[[3-[1-(3,4-dimethylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine.

Molecular Properties

• Compound Name: 2-[4-(2-chlorophenyl)piperidin-1-yl]-N-[[3-[1-(3,4-dimethylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
• PubChem CID: 25071256
• Molecular Formula: C28H35ClN4O
• Molecular Weight: 479.07 g/mol
• Exact Mass: 478.25
• IUPAC Name: 2-[4-(2-chlorophenyl)piperidin-1-yl]-N-[[3-[1-(3,4-dimethylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
• SMILES: Cc1ccc(C2(c3noc(CNCCN4CCC(c5ccccc5Cl)CC4)n3)CCC2)cc1C
• InChI: InChI=1S/C28H35ClN4O/c1-20-8-9-23(18-21(20)2)28(12-5-13-28)27-31-26(34-32-27)19-30-14-17-33-15-10-22(11-16-33)24-6-3-4-7-25(24)29/h3-4,6-9,18,22,30H,5,10-17,19H2,1-2H3
• InChIKey: SEVYIBBOYXAKNP-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 54.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.07
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorophenyl)piperidin-1-yl]-N-[[3-[1-(3,4-dimethylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine?

The IUPAC name of 2-[4-(2-chlorophenyl)piperidin-1-yl]-N-[[3-[1-(3,4-dimethylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine (CID 25071256) is 2-[4-(2-chlorophenyl)piperidin-1-yl]-N-[[3-[1-(3,4-dimethylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine.

What is the SMILES notation for 2-[4-(2-chlorophenyl)piperidin-1-yl]-N-[[3-[1-(3,4-dimethylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine?

The canonical SMILES for 2-[4-(2-chlorophenyl)piperidin-1-yl]-N-[[3-[1-(3,4-dimethylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine is Cc1ccc(C2(c3noc(CNCCN4CCC(c5ccccc5Cl)CC4)n3)CCC2)cc1C.

What is the InChIKey of 2-[4-(2-chlorophenyl)piperidin-1-yl]-N-[[3-[1-(3,4-dimethylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine?

The InChIKey is SEVYIBBOYXAKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O/c1-20-8-9-23(18-21(20)2)28(12-5-13-28)27-31-26(34-32-27)19-30-14-17-33-15-10-22(11-16-33)24-6-3-4-7-25(24)29/h3-4,6-9,18,22,30H,5,10-17,19H2,1-2H3.

What are the key properties of 2-[4-(2-chlorophenyl)piperidin-1-yl]-N-[[3-[1-(3,4-dimethylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine?

2-[4-(2-chlorophenyl)piperidin-1-yl]-N-[[3-[1-(3,4-dimethylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine has a molecular weight of 479.07 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-chlorophenyl)piperidin-1-yl]-N-[[3-[1-(3,4-dimethylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 25071256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).