1-[(2-chlorophenyl)methyl]-N-[3-(4-propan-2-ylphenyl)propyl]piperidine-3-carboxamide

C25H33ClN2O — CID 132664361

About 1-[(2-chlorophenyl)methyl]-N-[3-(4-propan-2-ylphenyl)propyl]piperidine-3-carboxamide

1-[(2-chlorophenyl)methyl]-N-[3-(4-propan-2-ylphenyl)propyl]piperidine-3-carboxamide (PubChem CID 132664361) has the molecular formula C25H33ClN2O and a molecular weight of 413.01 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-[3-(4-propan-2-ylphenyl)propyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2-chlorophenyl)methyl]-N-[3-(4-propan-2-ylphenyl)propyl]piperidine-3-carboxamide
• PubChem CID: 132664361
• Molecular Formula: C25H33ClN2O
• Molecular Weight: 413.01 g/mol
• Exact Mass: 412.23
• IUPAC Name: 1-[(2-chlorophenyl)methyl]-N-[3-(4-propan-2-ylphenyl)propyl]piperidine-3-carboxamide
• SMILES: CC(C)c1ccc(CCCNC(=O)C2CCCN(Cc3ccccc3Cl)C2)cc1
• InChI: InChI=1S/C25H33ClN2O/c1-19(2)21-13-11-20(12-14-21)7-5-15-27-25(29)23-9-6-16-28(18-23)17-22-8-3-4-10-24(22)26/h3-4,8,10-14,19,23H,5-7,9,15-18H2,1-2H3,(H,27,29)
• InChIKey: DDQLKWIJCFYCLA-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.01
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N-[3-(4-propan-2-ylphenyl)propyl]piperidine-3-carboxamide?

The IUPAC name of 1-[(2-chlorophenyl)methyl]-N-[3-(4-propan-2-ylphenyl)propyl]piperidine-3-carboxamide (CID 132664361) is 1-[(2-chlorophenyl)methyl]-N-[3-(4-propan-2-ylphenyl)propyl]piperidine-3-carboxamide.

What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N-[3-(4-propan-2-ylphenyl)propyl]piperidine-3-carboxamide?

The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-[3-(4-propan-2-ylphenyl)propyl]piperidine-3-carboxamide is CC(C)c1ccc(CCCNC(=O)C2CCCN(Cc3ccccc3Cl)C2)cc1.

What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N-[3-(4-propan-2-ylphenyl)propyl]piperidine-3-carboxamide?

The InChIKey is DDQLKWIJCFYCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O/c1-19(2)21-13-11-20(12-14-21)7-5-15-27-25(29)23-9-6-16-28(18-23)17-22-8-3-4-10-24(22)26/h3-4,8,10-14,19,23H,5-7,9,15-18H2,1-2H3,(H,27,29).

What are the key properties of 1-[(2-chlorophenyl)methyl]-N-[3-(4-propan-2-ylphenyl)propyl]piperidine-3-carboxamide?

1-[(2-chlorophenyl)methyl]-N-[3-(4-propan-2-ylphenyl)propyl]piperidine-3-carboxamide has a molecular weight of 413.01 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chlorophenyl)methyl]-N-[3-(4-propan-2-ylphenyl)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 132664361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).