1-[3-[(3E,5E)-6-(4-methoxycyclohepta-1,3,6-trien-1-yl)hepta-1,3,5-trien-3-yl]oxypropyl]piperidine

C23H33NO2 — CID 143322472

About 1-[3-[(3E,5E)-6-(4-methoxycyclohepta-1,3,6-trien-1-yl)hepta-1,3,5-trien-3-yl]oxypropyl]piperidine

1-[3-[(3E,5E)-6-(4-methoxycyclohepta-1,3,6-trien-1-yl)hepta-1,3,5-trien-3-yl]oxypropyl]piperidine (PubChem CID 143322472) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is 1-[3-[(3E,5E)-6-(4-methoxycyclohepta-1,3,6-trien-1-yl)hepta-1,3,5-trien-3-yl]oxypropyl]piperidine.

Molecular Properties

• Compound Name: 1-[3-[(3E,5E)-6-(4-methoxycyclohepta-1,3,6-trien-1-yl)hepta-1,3,5-trien-3-yl]oxypropyl]piperidine
• PubChem CID: 143322472
• Molecular Formula: C23H33NO2
• Molecular Weight: 355.52 g/mol
• Exact Mass: 355.25
• IUPAC Name: 1-[3-[(3E,5E)-6-(4-methoxycyclohepta-1,3,6-trien-1-yl)hepta-1,3,5-trien-3-yl]oxypropyl]piperidine
• SMILES: C=C/C(=C\C=C(/C)C1=CC=C(OC)CC=C1)OCCCN1CCCCC1
• InChI: InChI=1S/C23H33NO2/c1-4-22(26-19-9-18-24-16-6-5-7-17-24)14-12-20(2)21-10-8-11-23(25-3)15-13-21/h4,8,10,12-15H,1,5-7,9,11,16-19H2,2-3H3/b20-12+,22-14+
• InChIKey: MORNPXUWKZTTQX-DWHBXHIASA-N
• XLogP: 5.31
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	355.52
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3E,5E)-6-(4-methoxycyclohepta-1,3,6-trien-1-yl)hepta-1,3,5-trien-3-yl]oxypropyl]piperidine?

The IUPAC name of 1-[3-[(3E,5E)-6-(4-methoxycyclohepta-1,3,6-trien-1-yl)hepta-1,3,5-trien-3-yl]oxypropyl]piperidine (CID 143322472) is 1-[3-[(3E,5E)-6-(4-methoxycyclohepta-1,3,6-trien-1-yl)hepta-1,3,5-trien-3-yl]oxypropyl]piperidine.

What is the SMILES notation for 1-[3-[(3E,5E)-6-(4-methoxycyclohepta-1,3,6-trien-1-yl)hepta-1,3,5-trien-3-yl]oxypropyl]piperidine?

The canonical SMILES for 1-[3-[(3E,5E)-6-(4-methoxycyclohepta-1,3,6-trien-1-yl)hepta-1,3,5-trien-3-yl]oxypropyl]piperidine is C=C/C(=C\C=C(/C)C1=CC=C(OC)CC=C1)OCCCN1CCCCC1.

What is the InChIKey of 1-[3-[(3E,5E)-6-(4-methoxycyclohepta-1,3,6-trien-1-yl)hepta-1,3,5-trien-3-yl]oxypropyl]piperidine?

The InChIKey is MORNPXUWKZTTQX-DWHBXHIASA-N. The full InChI is InChI=1S/C23H33NO2/c1-4-22(26-19-9-18-24-16-6-5-7-17-24)14-12-20(2)21-10-8-11-23(25-3)15-13-21/h4,8,10,12-15H,1,5-7,9,11,16-19H2,2-3H3/b20-12+,22-14+.

What are the key properties of 1-[3-[(3E,5E)-6-(4-methoxycyclohepta-1,3,6-trien-1-yl)hepta-1,3,5-trien-3-yl]oxypropyl]piperidine?

1-[3-[(3E,5E)-6-(4-methoxycyclohepta-1,3,6-trien-1-yl)hepta-1,3,5-trien-3-yl]oxypropyl]piperidine has a molecular weight of 355.52 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(3E,5E)-6-(4-methoxycyclohepta-1,3,6-trien-1-yl)hepta-1,3,5-trien-3-yl]oxypropyl]piperidine is sourced from PubChem (CID 143322472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).