1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide

C28H31N3O3 — CID 41112937

About 1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide

1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide (PubChem CID 41112937) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is 1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide
• PubChem CID: 41112937
• Molecular Formula: C28H31N3O3
• Molecular Weight: 457.57 g/mol
• Exact Mass: 457.24
• IUPAC Name: 1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide
• SMILES: Cc1cc(C)cc(NC(=O)[C@H](c2ccccc2)N2CCC(C(=O)Nc3ccccc3O)CC2)c1
• InChI: InChI=1S/C28H31N3O3/c1-19-16-20(2)18-23(17-19)29-28(34)26(21-8-4-3-5-9-21)31-14-12-22(13-15-31)27(33)30-24-10-6-7-11-25(24)32/h3-11,16-18,22,26,32H,12-15H2,1-2H3,(H,29,34)(H,30,33)/t26-/m0/s1
• InChIKey: KOLZMRUESHLFSQ-SANMLTNESA-N
• XLogP: 5.04
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.57
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide?

The IUPAC name of 1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide (CID 41112937) is 1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide.

What is the SMILES notation for 1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide?

The canonical SMILES for 1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide is Cc1cc(C)cc(NC(=O)[C@H](c2ccccc2)N2CCC(C(=O)Nc3ccccc3O)CC2)c1.

What is the InChIKey of 1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide?

The InChIKey is KOLZMRUESHLFSQ-SANMLTNESA-N. The full InChI is InChI=1S/C28H31N3O3/c1-19-16-20(2)18-23(17-19)29-28(34)26(21-8-4-3-5-9-21)31-14-12-22(13-15-31)27(33)30-24-10-6-7-11-25(24)32/h3-11,16-18,22,26,32H,12-15H2,1-2H3,(H,29,34)(H,30,33)/t26-/m0/s1.

What are the key properties of 1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide?

1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide has a molecular weight of 457.57 g/mol, XLogP of 5.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 41112937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).