N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)heptanamide

C26H36N2O6 — CID 4121422

About N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)heptanamide

N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)heptanamide (PubChem CID 4121422) has the molecular formula C26H36N2O6 and a molecular weight of 472.58 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)heptanamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)heptanamide
• PubChem CID: 4121422
• Molecular Formula: C26H36N2O6
• Molecular Weight: 472.58 g/mol
• Exact Mass: 472.26
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)heptanamide
• SMILES: CCCCCCC(=O)N(CCOC)CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccc(C)o1
• InChI: InChI=1S/C26H36N2O6/c1-4-5-6-7-8-25(29)27(13-14-31-3)18-26(30)28(17-22-11-9-20(2)34-22)16-21-10-12-23-24(15-21)33-19-32-23/h9-12,15H,4-8,13-14,16-19H2,1-3H3
• InChIKey: YVRIAMCGNDQKIH-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 81.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.58
LogP ≤ 5	4.29
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-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)heptanamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)heptanamide (CID 4121422) is N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)heptanamide.

What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)heptanamide?

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)heptanamide is CCCCCCC(=O)N(CCOC)CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccc(C)o1.

What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)heptanamide?

The InChIKey is YVRIAMCGNDQKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O6/c1-4-5-6-7-8-25(29)27(13-14-31-3)18-26(30)28(17-22-11-9-20(2)34-22)16-21-10-12-23-24(15-21)33-19-32-23/h9-12,15H,4-8,13-14,16-19H2,1-3H3.

What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)heptanamide?

N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)heptanamide has a molecular weight of 472.58 g/mol, XLogP of 4.29, 14 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-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)heptanamide is sourced from PubChem (CID 4121422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).