2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C23H27BrN4O4 — CID 4029795

About 2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 4029795) has the molecular formula C23H27BrN4O4 and a molecular weight of 503.40 g/mol. Its IUPAC name is 2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• PubChem CID: 4029795
• Molecular Formula: C23H27BrN4O4
• Molecular Weight: 503.40 g/mol
• Exact Mass: 502.12
• IUPAC Name: 2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• SMILES: COCCN(CC(=O)N(Cc1ccco1)Cc1cccn1C)C(=O)Nc1ccc(Br)cc1
• InChI: InChI=1S/C23H27BrN4O4/c1-26-11-3-5-20(26)15-28(16-21-6-4-13-32-21)22(29)17-27(12-14-31-2)23(30)25-19-9-7-18(24)8-10-19/h3-11,13H,12,14-17H2,1-2H3,(H,25,30)
• InChIKey: CYYNFVGJUZAMJR-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 79.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.40
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The IUPAC name of 2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 4029795) is 2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The canonical SMILES for 2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is COCCN(CC(=O)N(Cc1ccco1)Cc1cccn1C)C(=O)Nc1ccc(Br)cc1.

What is the InChIKey of 2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The InChIKey is CYYNFVGJUZAMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4O4/c1-26-11-3-5-20(26)15-28(16-21-6-4-13-32-21)22(29)17-27(12-14-31-2)23(30)25-19-9-7-18(24)8-10-19/h3-11,13H,12,14-17H2,1-2H3,(H,25,30).

What are the key properties of 2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 503.40 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 4029795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).