N-benzyl-2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide

C25H28BrN3O4 — CID 4128999

About N-benzyl-2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide

N-benzyl-2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide (PubChem CID 4128999) has the molecular formula C25H28BrN3O4 and a molecular weight of 514.42 g/mol. Its IUPAC name is N-benzyl-2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
• PubChem CID: 4128999
• Molecular Formula: C25H28BrN3O4
• Molecular Weight: 514.42 g/mol
• Exact Mass: 513.13
• IUPAC Name: N-benzyl-2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
• SMILES: COCCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)o1)C(=O)Nc1ccccc1Br
• InChI: InChI=1S/C25H28BrN3O4/c1-19-12-13-21(33-19)17-29(16-20-8-4-3-5-9-20)24(30)18-28(14-15-32-2)25(31)27-23-11-7-6-10-22(23)26/h3-13H,14-18H2,1-2H3,(H,27,31)
• InChIKey: PYTSVOGCOSWCIU-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 75.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.42
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The IUPAC name of N-benzyl-2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide (CID 4128999) is N-benzyl-2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide.

What is the SMILES notation for N-benzyl-2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The canonical SMILES for N-benzyl-2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide is COCCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)o1)C(=O)Nc1ccccc1Br.

What is the InChIKey of N-benzyl-2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The InChIKey is PYTSVOGCOSWCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN3O4/c1-19-12-13-21(33-19)17-29(16-20-8-4-3-5-9-20)24(30)18-28(14-15-32-2)25(31)27-23-11-7-6-10-22(23)26/h3-13H,14-18H2,1-2H3,(H,27,31).

What are the key properties of N-benzyl-2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide?

N-benzyl-2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide has a molecular weight of 514.42 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide is sourced from PubChem (CID 4128999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).