N-benzyl-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanamide

C31H45NO2 — CID 138680191

About N-benzyl-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanamide

N-benzyl-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanamide (PubChem CID 138680191) has the molecular formula C31H45NO2 and a molecular weight of 463.71 g/mol. Its IUPAC name is N-benzyl-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanamide
• PubChem CID: 138680191
• Molecular Formula: C31H45NO2
• Molecular Weight: 463.71 g/mol
• Exact Mass: 463.35
• IUPAC Name: N-benzyl-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)C(=O)NCc1ccccc1
• InChI: InChI=1S/C31H45NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-34-30(4-2)31(33)32-28-29-25-22-21-23-26-29/h5-6,8-9,11-12,14-15,17-18,21-23,25-26,30H,3-4,7,10,13,16,19-20,24,27-28H2,1-2H3,(H,32,33)/b6-5-,9-8-,12-11-,15-14-,18-17-
• InChIKey: BOTVKUXEDBZMBY-AAQCHOMXSA-N
• XLogP: 8.02
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 19
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.71
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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 N-benzyl-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanamide?

The IUPAC name of N-benzyl-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanamide (CID 138680191) is N-benzyl-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanamide.

What is the SMILES notation for N-benzyl-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanamide?

The canonical SMILES for N-benzyl-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)C(=O)NCc1ccccc1.

What is the InChIKey of N-benzyl-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanamide?

The InChIKey is BOTVKUXEDBZMBY-AAQCHOMXSA-N. The full InChI is InChI=1S/C31H45NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-34-30(4-2)31(33)32-28-29-25-22-21-23-26-29/h5-6,8-9,11-12,14-15,17-18,21-23,25-26,30H,3-4,7,10,13,16,19-20,24,27-28H2,1-2H3,(H,32,33)/b6-5-,9-8-,12-11-,15-14-,18-17-.

What are the key properties of N-benzyl-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanamide?

N-benzyl-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanamide has a molecular weight of 463.71 g/mol, XLogP of 8.02, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanamide is sourced from PubChem (CID 138680191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).