N-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-(3-methylphenyl)benzamide

C39H37N3O2 — CID 20773857

About N-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-(3-methylphenyl)benzamide

N-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-(3-methylphenyl)benzamide (PubChem CID 20773857) has the molecular formula C39H37N3O2 and a molecular weight of 579.74 g/mol. Its IUPAC name is N-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-(3-methylphenyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-(3-methylphenyl)benzamide
• PubChem CID: 20773857
• Molecular Formula: C39H37N3O2
• Molecular Weight: 579.74 g/mol
• Exact Mass: 579.29
• IUPAC Name: N-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-(3-methylphenyl)benzamide
• SMILES: Cc1cccc(-c2ccccc2C(=O)Nc2ccc(N3CCC(C(C(=O)Nc4ccccc4)c4ccccc4)CC3)cc2)c1
• InChI: InChI=1S/C39H37N3O2/c1-28-11-10-14-31(27-28)35-17-8-9-18-36(35)38(43)40-33-19-21-34(22-20-33)42-25-23-30(24-26-42)37(29-12-4-2-5-13-29)39(44)41-32-15-6-3-7-16-32/h2-22,27,30,37H,23-26H2,1H3,(H,40,43)(H,41,44)
• InChIKey: BATCXBIUGKVHAK-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.74
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-(3-methylphenyl)benzamide?

The IUPAC name of N-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-(3-methylphenyl)benzamide (CID 20773857) is N-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-(3-methylphenyl)benzamide.

What is the SMILES notation for N-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-(3-methylphenyl)benzamide?

The canonical SMILES for N-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-(3-methylphenyl)benzamide is Cc1cccc(-c2ccccc2C(=O)Nc2ccc(N3CCC(C(C(=O)Nc4ccccc4)c4ccccc4)CC3)cc2)c1.

What is the InChIKey of N-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-(3-methylphenyl)benzamide?

The InChIKey is BATCXBIUGKVHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N3O2/c1-28-11-10-14-31(27-28)35-17-8-9-18-36(35)38(43)40-33-19-21-34(22-20-33)42-25-23-30(24-26-42)37(29-12-4-2-5-13-29)39(44)41-32-15-6-3-7-16-32/h2-22,27,30,37H,23-26H2,1H3,(H,40,43)(H,41,44).

What are the key properties of N-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-(3-methylphenyl)benzamide?

N-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-(3-methylphenyl)benzamide has a molecular weight of 579.74 g/mol, XLogP of 8.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-(3-methylphenyl)benzamide is sourced from PubChem (CID 20773857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).