1-[3-[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]pyrrolidin-3-ol

C29H42N2O3 — CID 134282493

About 1-[3-[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]pyrrolidin-3-ol

1-[3-[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]pyrrolidin-3-ol (PubChem CID 134282493) has the molecular formula C29H42N2O3 and a molecular weight of 466.67 g/mol. Its IUPAC name is 1-[3-[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: 1-[3-[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]pyrrolidin-3-ol
• PubChem CID: 134282493
• Molecular Formula: C29H42N2O3
• Molecular Weight: 466.67 g/mol
• Exact Mass: 466.32
• IUPAC Name: 1-[3-[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]pyrrolidin-3-ol
• SMILES: Cc1c(OCCCN2CCCCC2)cccc1-c1cccc(OCCCN2CCC(O)C2)c1C
• InChI: InChI=1S/C29H42N2O3/c1-23-26(10-6-12-28(23)33-20-8-17-30-15-4-3-5-16-30)27-11-7-13-29(24(27)2)34-21-9-18-31-19-14-25(32)22-31/h6-7,10-13,25,32H,3-5,8-9,14-22H2,1-2H3
• InChIKey: PJFDIUZZYNDMBT-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 45.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.67
LogP ≤ 5	5.06
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 1-[3-[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]pyrrolidin-3-ol?

The IUPAC name of 1-[3-[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]pyrrolidin-3-ol (CID 134282493) is 1-[3-[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]pyrrolidin-3-ol.

What is the SMILES notation for 1-[3-[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]pyrrolidin-3-ol?

The canonical SMILES for 1-[3-[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]pyrrolidin-3-ol is Cc1c(OCCCN2CCCCC2)cccc1-c1cccc(OCCCN2CCC(O)C2)c1C.

What is the InChIKey of 1-[3-[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]pyrrolidin-3-ol?

The InChIKey is PJFDIUZZYNDMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O3/c1-23-26(10-6-12-28(23)33-20-8-17-30-15-4-3-5-16-30)27-11-7-13-29(24(27)2)34-21-9-18-31-19-14-25(32)22-31/h6-7,10-13,25,32H,3-5,8-9,14-22H2,1-2H3.

What are the key properties of 1-[3-[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]pyrrolidin-3-ol?

1-[3-[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]pyrrolidin-3-ol has a molecular weight of 466.67 g/mol, XLogP of 5.06, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]pyrrolidin-3-ol is sourced from PubChem (CID 134282493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).