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

C26H44N2O2 — CID 86676978

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

N-(2-aminoethyl)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanamide (PubChem CID 86676978) has the molecular formula C26H44N2O2 and a molecular weight of 416.65 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanamide
• PubChem CID: 86676978
• Molecular Formula: C26H44N2O2
• Molecular Weight: 416.65 g/mol
• Exact Mass: 416.34
• IUPAC Name: N-(2-aminoethyl)-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)NCCN
• InChI: InChI=1S/C26H44N2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-30-25(4-2)26(29)28-23-22-27/h5-6,8-9,11-12,14-15,17-18,25H,3-4,7,10,13,16,19-24,27H2,1-2H3,(H,28,29)/b6-5-,9-8-,12-11-,15-14-,18-17-
• InChIKey: ATULPQATBDNKCC-AAQCHOMXSA-N
• XLogP: 5.78
• TPSA: 64.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.65
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
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 N-(2-aminoethyl)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanamide?

The IUPAC name of N-(2-aminoethyl)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanamide (CID 86676978) is N-(2-aminoethyl)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanamide.

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

The canonical SMILES for N-(2-aminoethyl)-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)NCCN.

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

The InChIKey is ATULPQATBDNKCC-AAQCHOMXSA-N. The full InChI is InChI=1S/C26H44N2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-30-25(4-2)26(29)28-23-22-27/h5-6,8-9,11-12,14-15,17-18,25H,3-4,7,10,13,16,19-24,27H2,1-2H3,(H,28,29)/b6-5-,9-8-,12-11-,15-14-,18-17-.

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

N-(2-aminoethyl)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanamide has a molecular weight of 416.65 g/mol, XLogP of 5.78, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanamide is sourced from PubChem (CID 86676978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).