N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-(furan-2-ylmethyl)acetamide

C28H33N3O6 — CID 4252670

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-(furan-2-ylmethyl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-(furan-2-ylmethyl)acetamide (PubChem CID 4252670) has the molecular formula C28H33N3O6 and a molecular weight of 507.59 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-(furan-2-ylmethyl)acetamide
• PubChem CID: 4252670
• Molecular Formula: C28H33N3O6
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.24
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-(furan-2-ylmethyl)acetamide
• SMILES: CCOc1ccccc1NC(=O)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccco1)CC(C)C
• InChI: InChI=1S/C28H33N3O6/c1-4-34-24-10-6-5-9-23(24)29-28(33)31(15-20(2)3)18-27(32)30(17-22-8-7-13-35-22)16-21-11-12-25-26(14-21)37-19-36-25/h5-14,20H,4,15-19H2,1-3H3,(H,29,33)
• InChIKey: GCVDKHHMPAUXCL-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 93.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	5.13
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-[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-(furan-2-ylmethyl)acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-(furan-2-ylmethyl)acetamide (CID 4252670) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-(furan-2-ylmethyl)acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-(furan-2-ylmethyl)acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-(furan-2-ylmethyl)acetamide is CCOc1ccccc1NC(=O)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccco1)CC(C)C.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-(furan-2-ylmethyl)acetamide?

The InChIKey is GCVDKHHMPAUXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O6/c1-4-34-24-10-6-5-9-23(24)29-28(33)31(15-20(2)3)18-27(32)30(17-22-8-7-13-35-22)16-21-11-12-25-26(14-21)37-19-36-25/h5-14,20H,4,15-19H2,1-3H3,(H,29,33).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-(furan-2-ylmethyl)acetamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 507.59 g/mol, XLogP of 5.13, 11 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-[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 4252670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).