2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide

C24H33N5O3 — CID 35800993

About 2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide

2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide (PubChem CID 35800993) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide
• PubChem CID: 35800993
• Molecular Formula: C24H33N5O3
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.26
• IUPAC Name: 2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide
• SMILES: CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(OC)cc1)CC(=O)NC(C)(C)C
• InChI: InChI=1S/C24H33N5O3/c1-8-28(15-22(31)27-24(4,5)6)14-21(30)26-23-20(13-25)16(2)17(3)29(23)18-9-11-19(32-7)12-10-18/h9-12H,8,14-15H2,1-7H3,(H,26,30)(H,27,31)
• InChIKey: APUXJGOJGFERGS-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 99.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide?

The IUPAC name of 2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide (CID 35800993) is 2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide.

What is the SMILES notation for 2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide?

The canonical SMILES for 2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide is CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(OC)cc1)CC(=O)NC(C)(C)C.

What is the InChIKey of 2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide?

The InChIKey is APUXJGOJGFERGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-8-28(15-22(31)27-24(4,5)6)14-21(30)26-23-20(13-25)16(2)17(3)29(23)18-9-11-19(32-7)12-10-18/h9-12H,8,14-15H2,1-7H3,(H,26,30)(H,27,31).

What are the key properties of 2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide?

2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide has a molecular weight of 439.56 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide is sourced from PubChem (CID 35800993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).