N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[(2-phenoxyacetyl)-prop-2-enylamino]acetamide

C27H28N2O6 — CID 42772924

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[(2-phenoxyacetyl)-prop-2-enylamino]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[(2-phenoxyacetyl)-prop-2-enylamino]acetamide (PubChem CID 42772924) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[(2-phenoxyacetyl)-prop-2-enylamino]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[(2-phenoxyacetyl)-prop-2-enylamino]acetamide
• PubChem CID: 42772924
• Molecular Formula: C27H28N2O6
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.19
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[(2-phenoxyacetyl)-prop-2-enylamino]acetamide
• SMILES: C=CCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccc(C)o1)C(=O)COc1ccccc1
• InChI: InChI=1S/C27H28N2O6/c1-3-13-28(27(31)18-32-22-7-5-4-6-8-22)17-26(30)29(16-23-11-9-20(2)35-23)15-21-10-12-24-25(14-21)34-19-33-24/h3-12,14H,1,13,15-19H2,2H3
• InChIKey: OQIZWRULHVCWCB-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 81.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[(2-phenoxyacetyl)-prop-2-enylamino]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[(2-phenoxyacetyl)-prop-2-enylamino]acetamide (CID 42772924) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[(2-phenoxyacetyl)-prop-2-enylamino]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[(2-phenoxyacetyl)-prop-2-enylamino]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[(2-phenoxyacetyl)-prop-2-enylamino]acetamide is C=CCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccc(C)o1)C(=O)COc1ccccc1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[(2-phenoxyacetyl)-prop-2-enylamino]acetamide?

The InChIKey is OQIZWRULHVCWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-3-13-28(27(31)18-32-22-7-5-4-6-8-22)17-26(30)29(16-23-11-9-20(2)35-23)15-21-10-12-24-25(14-21)34-19-33-24/h3-12,14H,1,13,15-19H2,2H3.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[(2-phenoxyacetyl)-prop-2-enylamino]acetamide?

N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[(2-phenoxyacetyl)-prop-2-enylamino]acetamide has a molecular weight of 476.53 g/mol, XLogP of 3.94, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[(2-phenoxyacetyl)-prop-2-enylamino]acetamide is sourced from PubChem (CID 42772924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).