1,1-bis(4-methylphenyl)-3-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)urea

C31H37N3O — CID 44574358

About 1,1-bis(4-methylphenyl)-3-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)urea

1,1-bis(4-methylphenyl)-3-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)urea (PubChem CID 44574358) has the molecular formula C31H37N3O and a molecular weight of 467.66 g/mol. Its IUPAC name is 1,1-bis(4-methylphenyl)-3-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)urea.

Molecular Properties

• Compound Name: 1,1-bis(4-methylphenyl)-3-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)urea
• PubChem CID: 44574358
• Molecular Formula: C31H37N3O
• Molecular Weight: 467.66 g/mol
• Exact Mass: 467.29
• IUPAC Name: 1,1-bis(4-methylphenyl)-3-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)urea
• SMILES: Cc1ccc(N(C(=O)NCCCN2CCC3(CCc4ccccc43)CC2)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C31H37N3O/c1-24-8-12-27(13-9-24)34(28-14-10-25(2)11-15-28)30(35)32-20-5-21-33-22-18-31(19-23-33)17-16-26-6-3-4-7-29(26)31/h3-4,6-15H,5,16-23H2,1-2H3,(H,32,35)
• InChIKey: KWMMLXRVWDEIDY-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.66
LogP ≤ 5	6.52
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 1,1-bis(4-methylphenyl)-3-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)urea?

The IUPAC name of 1,1-bis(4-methylphenyl)-3-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)urea (CID 44574358) is 1,1-bis(4-methylphenyl)-3-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)urea.

What is the SMILES notation for 1,1-bis(4-methylphenyl)-3-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)urea?

The canonical SMILES for 1,1-bis(4-methylphenyl)-3-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)urea is Cc1ccc(N(C(=O)NCCCN2CCC3(CCc4ccccc43)CC2)c2ccc(C)cc2)cc1.

What is the InChIKey of 1,1-bis(4-methylphenyl)-3-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)urea?

The InChIKey is KWMMLXRVWDEIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O/c1-24-8-12-27(13-9-24)34(28-14-10-25(2)11-15-28)30(35)32-20-5-21-33-22-18-31(19-23-33)17-16-26-6-3-4-7-29(26)31/h3-4,6-15H,5,16-23H2,1-2H3,(H,32,35).

What are the key properties of 1,1-bis(4-methylphenyl)-3-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)urea?

1,1-bis(4-methylphenyl)-3-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)urea has a molecular weight of 467.66 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-bis(4-methylphenyl)-3-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)urea is sourced from PubChem (CID 44574358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).