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

C23H32BrN3O3 — CID 3985502

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

3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide (PubChem CID 3985502) has the molecular formula C23H32BrN3O3 and a molecular weight of 478.43 g/mol. Its IUPAC name is 3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
• PubChem CID: 3985502
• Molecular Formula: C23H32BrN3O3
• Molecular Weight: 478.43 g/mol
• Exact Mass: 477.16
• IUPAC Name: 3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
• SMILES: CCCCN(Cc1cccn1C)C(=O)CN(CCCOC)C(=O)c1cccc(Br)c1
• InChI: InChI=1S/C23H32BrN3O3/c1-4-5-13-26(17-21-11-7-12-25(21)2)22(28)18-27(14-8-15-30-3)23(29)19-9-6-10-20(24)16-19/h6-7,9-12,16H,4-5,8,13-15,17-18H2,1-3H3
• InChIKey: CEVIMCNQEHDIDC-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.43
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide (CID 3985502) is 3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide.

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

The canonical SMILES for 3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide is CCCCN(Cc1cccn1C)C(=O)CN(CCCOC)C(=O)c1cccc(Br)c1.

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

The InChIKey is CEVIMCNQEHDIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BrN3O3/c1-4-5-13-26(17-21-11-7-12-25(21)2)22(28)18-27(14-8-15-30-3)23(29)19-9-6-10-20(24)16-19/h6-7,9-12,16H,4-5,8,13-15,17-18H2,1-3H3.

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

3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide has a molecular weight of 478.43 g/mol, XLogP of 4.10, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 3985502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).