2-[acetyl(butan-2-yl)amino]-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butylacetamide

C24H34BrN3O2 — CID 3899489

About 2-[acetyl(butan-2-yl)amino]-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butylacetamide

2-[acetyl(butan-2-yl)amino]-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butylacetamide (PubChem CID 3899489) has the molecular formula C24H34BrN3O2 and a molecular weight of 476.46 g/mol. Its IUPAC name is 2-[acetyl(butan-2-yl)amino]-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butylacetamide.

Molecular Properties

• Compound Name: 2-[acetyl(butan-2-yl)amino]-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butylacetamide
• PubChem CID: 3899489
• Molecular Formula: C24H34BrN3O2
• Molecular Weight: 476.46 g/mol
• Exact Mass: 475.18
• IUPAC Name: 2-[acetyl(butan-2-yl)amino]-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butylacetamide
• SMILES: CCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(C(C)=O)C(C)CC
• InChI: InChI=1S/C24H34BrN3O2/c1-5-7-14-27(24(30)18-28(20(4)29)19(3)6-2)17-23-9-8-15-26(23)16-21-10-12-22(25)13-11-21/h8-13,15,19H,5-7,14,16-18H2,1-4H3
• InChIKey: YOTKLRYZWOGUKG-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.46
LogP ≤ 5	5.07
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-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butylacetamide?

The IUPAC name of 2-[acetyl(butan-2-yl)amino]-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butylacetamide (CID 3899489) is 2-[acetyl(butan-2-yl)amino]-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butylacetamide.

What is the SMILES notation for 2-[acetyl(butan-2-yl)amino]-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butylacetamide?

The canonical SMILES for 2-[acetyl(butan-2-yl)amino]-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butylacetamide is CCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(C(C)=O)C(C)CC.

What is the InChIKey of 2-[acetyl(butan-2-yl)amino]-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butylacetamide?

The InChIKey is YOTKLRYZWOGUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34BrN3O2/c1-5-7-14-27(24(30)18-28(20(4)29)19(3)6-2)17-23-9-8-15-26(23)16-21-10-12-22(25)13-11-21/h8-13,15,19H,5-7,14,16-18H2,1-4H3.

What are the key properties of 2-[acetyl(butan-2-yl)amino]-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butylacetamide?

2-[acetyl(butan-2-yl)amino]-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butylacetamide has a molecular weight of 476.46 g/mol, XLogP of 5.07, 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-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butylacetamide is sourced from PubChem (CID 3899489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).