4-tert-butyl-N-[3-[6-[[4-[2-(2-hydroxyethylamino)ethyl]phenyl]methyl]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide

C34H40N4O3 — CID 123609448

About 4-tert-butyl-N-[3-[6-[[4-[2-(2-hydroxyethylamino)ethyl]phenyl]methyl]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide

4-tert-butyl-N-[3-[6-[[4-[2-(2-hydroxyethylamino)ethyl]phenyl]methyl]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (PubChem CID 123609448) has the molecular formula C34H40N4O3 and a molecular weight of 552.72 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[6-[[4-[2-(2-hydroxyethylamino)ethyl]phenyl]methyl]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[3-[6-[[4-[2-(2-hydroxyethylamino)ethyl]phenyl]methyl]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
• PubChem CID: 123609448
• Molecular Formula: C34H40N4O3
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.31
• IUPAC Name: 4-tert-butyl-N-[3-[6-[[4-[2-(2-hydroxyethylamino)ethyl]phenyl]methyl]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
• SMILES: Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Cc2ccc(CCNCCO)cc2)n1
• InChI: InChI=1S/C34H40N4O3/c1-23-28(7-6-8-29(23)37-32(40)26-13-15-27(16-14-26)34(2,3)4)31-22-38(5)33(41)30(36-31)21-25-11-9-24(10-12-25)17-18-35-19-20-39/h6-16,22,35,39H,17-21H2,1-5H3,(H,37,40)
• InChIKey: PMXKTUBCFVLXPR-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 96.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[6-[[4-[2-(2-hydroxyethylamino)ethyl]phenyl]methyl]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?

The IUPAC name of 4-tert-butyl-N-[3-[6-[[4-[2-(2-hydroxyethylamino)ethyl]phenyl]methyl]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (CID 123609448) is 4-tert-butyl-N-[3-[6-[[4-[2-(2-hydroxyethylamino)ethyl]phenyl]methyl]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[3-[6-[[4-[2-(2-hydroxyethylamino)ethyl]phenyl]methyl]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[3-[6-[[4-[2-(2-hydroxyethylamino)ethyl]phenyl]methyl]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Cc2ccc(CCNCCO)cc2)n1.

What is the InChIKey of 4-tert-butyl-N-[3-[6-[[4-[2-(2-hydroxyethylamino)ethyl]phenyl]methyl]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?

The InChIKey is PMXKTUBCFVLXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O3/c1-23-28(7-6-8-29(23)37-32(40)26-13-15-27(16-14-26)34(2,3)4)31-22-38(5)33(41)30(36-31)21-25-11-9-24(10-12-25)17-18-35-19-20-39/h6-16,22,35,39H,17-21H2,1-5H3,(H,37,40).

What are the key properties of 4-tert-butyl-N-[3-[6-[[4-[2-(2-hydroxyethylamino)ethyl]phenyl]methyl]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?

4-tert-butyl-N-[3-[6-[[4-[2-(2-hydroxyethylamino)ethyl]phenyl]methyl]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide has a molecular weight of 552.72 g/mol, XLogP of 5.02, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[3-[6-[[4-[2-(2-hydroxyethylamino)ethyl]phenyl]methyl]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is sourced from PubChem (CID 123609448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).