2-[butan-2-yl(butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C22H34N4O3 — CID 3276636

About 2-[butan-2-yl(butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

2-[butan-2-yl(butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 3276636) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-[butan-2-yl(butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[butan-2-yl(butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• PubChem CID: 3276636
• Molecular Formula: C22H34N4O3
• Molecular Weight: 402.54 g/mol
• Exact Mass: 402.26
• IUPAC Name: 2-[butan-2-yl(butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• SMILES: CCCCNC(=O)N(CC(=O)N(Cc1ccco1)Cc1cccn1C)C(C)CC
• InChI: InChI=1S/C22H34N4O3/c1-5-7-12-23-22(28)26(18(3)6-2)17-21(27)25(16-20-11-9-14-29-20)15-19-10-8-13-24(19)4/h8-11,13-14,18H,5-7,12,15-17H2,1-4H3,(H,23,28)
• InChIKey: RSIBEEMJYXFITA-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 70.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.54
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
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 2-[butan-2-yl(butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The IUPAC name of 2-[butan-2-yl(butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 3276636) is 2-[butan-2-yl(butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[butan-2-yl(butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The canonical SMILES for 2-[butan-2-yl(butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is CCCCNC(=O)N(CC(=O)N(Cc1ccco1)Cc1cccn1C)C(C)CC.

What is the InChIKey of 2-[butan-2-yl(butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The InChIKey is RSIBEEMJYXFITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-5-7-12-23-22(28)26(18(3)6-2)17-21(27)25(16-20-11-9-14-29-20)15-19-10-8-13-24(19)4/h8-11,13-14,18H,5-7,12,15-17H2,1-4H3,(H,23,28).

What are the key properties of 2-[butan-2-yl(butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

2-[butan-2-yl(butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 402.54 g/mol, XLogP of 3.76, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butan-2-yl(butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 3276636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).