N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide

C26H28BrN3O6 — CID 5060410

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide (PubChem CID 5060410) has the molecular formula C26H28BrN3O6 and a molecular weight of 558.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
• PubChem CID: 5060410
• Molecular Formula: C26H28BrN3O6
• Molecular Weight: 558.43 g/mol
• Exact Mass: 557.12
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
• SMILES: COCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccc(C)o1)C(=O)Nc1ccc(Br)cc1
• InChI: InChI=1S/C26H28BrN3O6/c1-18-3-9-22(36-18)15-30(14-19-4-10-23-24(13-19)35-17-34-23)25(31)16-29(11-12-33-2)26(32)28-21-7-5-20(27)6-8-21/h3-10,13H,11-12,14-17H2,1-2H3,(H,28,32)
• InChIKey: OSGLAVSQCFMUDH-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 93.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.43
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide (CID 5060410) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide is COCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccc(C)o1)C(=O)Nc1ccc(Br)cc1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The InChIKey is OSGLAVSQCFMUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN3O6/c1-18-3-9-22(36-18)15-30(14-19-4-10-23-24(13-19)35-17-34-23)25(31)16-29(11-12-33-2)26(32)28-21-7-5-20(27)6-8-21/h3-10,13H,11-12,14-17H2,1-2H3,(H,28,32).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide has a molecular weight of 558.43 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide is sourced from PubChem (CID 5060410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).