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

C21H24Cl2N2O6 — CID 4048290

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

N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2,2-dichloro-N-(2-methoxyethyl)acetamide (PubChem CID 4048290) has the molecular formula C21H24Cl2N2O6 and a molecular weight of 471.34 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2,2-dichloro-N-(2-methoxyethyl)acetamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2,2-dichloro-N-(2-methoxyethyl)acetamide
• PubChem CID: 4048290
• Molecular Formula: C21H24Cl2N2O6
• Molecular Weight: 471.34 g/mol
• Exact Mass: 470.10
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2,2-dichloro-N-(2-methoxyethyl)acetamide
• SMILES: COCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccc(C)o1)C(=O)C(Cl)Cl
• InChI: InChI=1S/C21H24Cl2N2O6/c1-14-3-5-16(31-14)11-25(10-15-4-6-17-18(9-15)30-13-29-17)19(26)12-24(7-8-28-2)21(27)20(22)23/h3-6,9,20H,7-8,10-13H2,1-2H3
• InChIKey: UCHLBKLWGXTAEU-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 81.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.34
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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]-2,2-dichloro-N-(2-methoxyethyl)acetamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2,2-dichloro-N-(2-methoxyethyl)acetamide (CID 4048290) is N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2,2-dichloro-N-(2-methoxyethyl)acetamide.

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

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

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

The InChIKey is UCHLBKLWGXTAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O6/c1-14-3-5-16(31-14)11-25(10-15-4-6-17-18(9-15)30-13-29-17)19(26)12-24(7-8-28-2)21(27)20(22)23/h3-6,9,20H,7-8,10-13H2,1-2H3.

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

N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2,2-dichloro-N-(2-methoxyethyl)acetamide has a molecular weight of 471.34 g/mol, XLogP of 3.12, 10 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]-2,2-dichloro-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 4048290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).