4-bromo-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide

C24H28BrN3O4 — CID 4015195

About 4-bromo-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide

4-bromo-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide (PubChem CID 4015195) has the molecular formula C24H28BrN3O4 and a molecular weight of 502.41 g/mol. Its IUPAC name is 4-bromo-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
• PubChem CID: 4015195
• Molecular Formula: C24H28BrN3O4
• Molecular Weight: 502.41 g/mol
• Exact Mass: 501.13
• IUPAC Name: 4-bromo-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
• SMILES: COCCCN(CC(=O)N(Cc1ccco1)Cc1cccn1C)C(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C24H28BrN3O4/c1-26-12-3-6-21(26)16-28(17-22-7-4-15-32-22)23(29)18-27(13-5-14-31-2)24(30)19-8-10-20(25)11-9-19/h3-4,6-12,15H,5,13-14,16-18H2,1-2H3
• InChIKey: LNLVCAAWADWTCY-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 67.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.41
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide?

The IUPAC name of 4-bromo-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide (CID 4015195) is 4-bromo-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide.

What is the SMILES notation for 4-bromo-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide?

The canonical SMILES for 4-bromo-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide is COCCCN(CC(=O)N(Cc1ccco1)Cc1cccn1C)C(=O)c1ccc(Br)cc1.

What is the InChIKey of 4-bromo-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide?

The InChIKey is LNLVCAAWADWTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O4/c1-26-12-3-6-21(26)16-28(17-22-7-4-15-32-22)23(29)18-27(13-5-14-31-2)24(30)19-8-10-20(25)11-9-19/h3-4,6-12,15H,5,13-14,16-18H2,1-2H3.

What are the key properties of 4-bromo-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide?

4-bromo-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide has a molecular weight of 502.41 g/mol, XLogP of 4.09, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 4015195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).