2-[acetyl(butan-2-yl)amino]-N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide

C25H37N3O2 — CID 4040673

About 2-[acetyl(butan-2-yl)amino]-N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide

2-[acetyl(butan-2-yl)amino]-N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide (PubChem CID 4040673) has the molecular formula C25H37N3O2 and a molecular weight of 411.59 g/mol. Its IUPAC name is 2-[acetyl(butan-2-yl)amino]-N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[acetyl(butan-2-yl)amino]-N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide
• PubChem CID: 4040673
• Molecular Formula: C25H37N3O2
• Molecular Weight: 411.59 g/mol
• Exact Mass: 411.29
• IUPAC Name: 2-[acetyl(butan-2-yl)amino]-N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide
• SMILES: CCCCN(Cc1cccn1Cc1cccc(C)c1)C(=O)CN(C(C)=O)C(C)CC
• InChI: InChI=1S/C25H37N3O2/c1-6-8-14-27(25(30)19-28(22(5)29)21(4)7-2)18-24-13-10-15-26(24)17-23-12-9-11-20(3)16-23/h9-13,15-16,21H,6-8,14,17-19H2,1-5H3
• InChIKey: KOXMDBYXTSZZMT-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.59
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(butan-2-yl)amino]-N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide?

The IUPAC name of 2-[acetyl(butan-2-yl)amino]-N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide (CID 4040673) is 2-[acetyl(butan-2-yl)amino]-N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide.

What is the SMILES notation for 2-[acetyl(butan-2-yl)amino]-N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide?

The canonical SMILES for 2-[acetyl(butan-2-yl)amino]-N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide is CCCCN(Cc1cccn1Cc1cccc(C)c1)C(=O)CN(C(C)=O)C(C)CC.

What is the InChIKey of 2-[acetyl(butan-2-yl)amino]-N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide?

The InChIKey is KOXMDBYXTSZZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O2/c1-6-8-14-27(25(30)19-28(22(5)29)21(4)7-2)18-24-13-10-15-26(24)17-23-12-9-11-20(3)16-23/h9-13,15-16,21H,6-8,14,17-19H2,1-5H3.

What are the key properties of 2-[acetyl(butan-2-yl)amino]-N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide?

2-[acetyl(butan-2-yl)amino]-N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide has a molecular weight of 411.59 g/mol, XLogP of 4.62, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[acetyl(butan-2-yl)amino]-N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide is sourced from PubChem (CID 4040673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).