3-[(3E)-4,8-dimethylnona-3,7-dienyl]-N-(3-morpholin-4-ylpropyl)cyclohex-3-ene-1-carboxamide

C25H42N2O2 — CID 162436737

About 3-[(3E)-4,8-dimethylnona-3,7-dienyl]-N-(3-morpholin-4-ylpropyl)cyclohex-3-ene-1-carboxamide

3-[(3E)-4,8-dimethylnona-3,7-dienyl]-N-(3-morpholin-4-ylpropyl)cyclohex-3-ene-1-carboxamide (PubChem CID 162436737) has the molecular formula C25H42N2O2 and a molecular weight of 402.62 g/mol. Its IUPAC name is 3-[(3E)-4,8-dimethylnona-3,7-dienyl]-N-(3-morpholin-4-ylpropyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

• Compound Name: 3-[(3E)-4,8-dimethylnona-3,7-dienyl]-N-(3-morpholin-4-ylpropyl)cyclohex-3-ene-1-carboxamide
• PubChem CID: 162436737
• Molecular Formula: C25H42N2O2
• Molecular Weight: 402.62 g/mol
• Exact Mass: 402.32
• IUPAC Name: 3-[(3E)-4,8-dimethylnona-3,7-dienyl]-N-(3-morpholin-4-ylpropyl)cyclohex-3-ene-1-carboxamide
• SMILES: CC(C)=CCC/C(C)=C/CCC1=CCCC(C(=O)NCCCN2CCOCC2)C1
• InChI: InChI=1S/C25H42N2O2/c1-21(2)8-4-9-22(3)10-5-11-23-12-6-13-24(20-23)25(28)26-14-7-15-27-16-18-29-19-17-27/h8,10,12,24H,4-7,9,11,13-20H2,1-3H3,(H,26,28)/b22-10+
• InChIKey: AMPDWNUAQRBZFI-LSHDLFTRSA-N
• XLogP: 5.02
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.62
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-4,8-dimethylnona-3,7-dienyl]-N-(3-morpholin-4-ylpropyl)cyclohex-3-ene-1-carboxamide?

The IUPAC name of 3-[(3E)-4,8-dimethylnona-3,7-dienyl]-N-(3-morpholin-4-ylpropyl)cyclohex-3-ene-1-carboxamide (CID 162436737) is 3-[(3E)-4,8-dimethylnona-3,7-dienyl]-N-(3-morpholin-4-ylpropyl)cyclohex-3-ene-1-carboxamide.

What is the SMILES notation for 3-[(3E)-4,8-dimethylnona-3,7-dienyl]-N-(3-morpholin-4-ylpropyl)cyclohex-3-ene-1-carboxamide?

The canonical SMILES for 3-[(3E)-4,8-dimethylnona-3,7-dienyl]-N-(3-morpholin-4-ylpropyl)cyclohex-3-ene-1-carboxamide is CC(C)=CCC/C(C)=C/CCC1=CCCC(C(=O)NCCCN2CCOCC2)C1.

What is the InChIKey of 3-[(3E)-4,8-dimethylnona-3,7-dienyl]-N-(3-morpholin-4-ylpropyl)cyclohex-3-ene-1-carboxamide?

The InChIKey is AMPDWNUAQRBZFI-LSHDLFTRSA-N. The full InChI is InChI=1S/C25H42N2O2/c1-21(2)8-4-9-22(3)10-5-11-23-12-6-13-24(20-23)25(28)26-14-7-15-27-16-18-29-19-17-27/h8,10,12,24H,4-7,9,11,13-20H2,1-3H3,(H,26,28)/b22-10+.

What are the key properties of 3-[(3E)-4,8-dimethylnona-3,7-dienyl]-N-(3-morpholin-4-ylpropyl)cyclohex-3-ene-1-carboxamide?

3-[(3E)-4,8-dimethylnona-3,7-dienyl]-N-(3-morpholin-4-ylpropyl)cyclohex-3-ene-1-carboxamide has a molecular weight of 402.62 g/mol, XLogP of 5.02, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3E)-4,8-dimethylnona-3,7-dienyl]-N-(3-morpholin-4-ylpropyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 162436737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).