N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)tetradecanamide

C34H50N2O6 — CID 42773426

About N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)tetradecanamide

N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)tetradecanamide (PubChem CID 42773426) has the molecular formula C34H50N2O6 and a molecular weight of 582.78 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)tetradecanamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)tetradecanamide
• PubChem CID: 42773426
• Molecular Formula: C34H50N2O6
• Molecular Weight: 582.78 g/mol
• Exact Mass: 582.37
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)tetradecanamide
• SMILES: CCCCCCCCCCCCCC(=O)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccco1)CC1CCCO1
• InChI: InChI=1S/C34H50N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-17-33(37)36(25-30-16-14-21-40-30)26-34(38)35(24-29-15-13-20-39-29)23-28-18-19-31-32(22-28)42-27-41-31/h13,15,18-20,22,30H,2-12,14,16-17,21,23-27H2,1H3
• InChIKey: UGOSMSSQELQZCE-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 81.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.78
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)tetradecanamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)tetradecanamide (CID 42773426) is N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)tetradecanamide.

What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)tetradecanamide?

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)tetradecanamide is CCCCCCCCCCCCCC(=O)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccco1)CC1CCCO1.

What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)tetradecanamide?

The InChIKey is UGOSMSSQELQZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-17-33(37)36(25-30-16-14-21-40-30)26-34(38)35(24-29-15-13-20-39-29)23-28-18-19-31-32(22-28)42-27-41-31/h13,15,18-20,22,30H,2-12,14,16-17,21,23-27H2,1H3.

What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)tetradecanamide?

N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)tetradecanamide has a molecular weight of 582.78 g/mol, XLogP of 7.25, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)tetradecanamide is sourced from PubChem (CID 42773426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).