4-tert-butyl-N-[3-[6-[4-[2-hydroxyethyl(methyl)carbamoyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide

C33H37N5O4 — CID 24857324

About 4-tert-butyl-N-[3-[6-[4-[2-hydroxyethyl(methyl)carbamoyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide

4-tert-butyl-N-[3-[6-[4-[2-hydroxyethyl(methyl)carbamoyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (PubChem CID 24857324) has the molecular formula C33H37N5O4 and a molecular weight of 567.69 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[6-[4-[2-hydroxyethyl(methyl)carbamoyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[3-[6-[4-[2-hydroxyethyl(methyl)carbamoyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
• PubChem CID: 24857324
• Molecular Formula: C33H37N5O4
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.28
• IUPAC Name: 4-tert-butyl-N-[3-[6-[4-[2-hydroxyethyl(methyl)carbamoyl]anilino]-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(Nc2ccc(C(=O)N(C)CCO)cc2)n1
• InChI: InChI=1S/C33H37N5O4/c1-21-26(8-7-9-27(21)36-30(40)22-10-14-24(15-11-22)33(2,3)4)28-20-38(6)32(42)29(35-28)34-25-16-12-23(13-17-25)31(41)37(5)18-19-39/h7-17,20,39H,18-19H2,1-6H3,(H,34,35)(H,36,40)
• InChIKey: JAVDKYWRSIYLTH-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 116.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-tert-butyl-N-[3-[6-[4-[2-hydroxyethyl(methyl)carbamoyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (CID 24857324) is 4-tert-butyl-N-[3-[6-[4-[2-hydroxyethyl(methyl)carbamoyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.

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

The canonical SMILES for 4-tert-butyl-N-[3-[6-[4-[2-hydroxyethyl(methyl)carbamoyl]anilino]-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(Nc2ccc(C(=O)N(C)CCO)cc2)n1.

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

The InChIKey is JAVDKYWRSIYLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O4/c1-21-26(8-7-9-27(21)36-30(40)22-10-14-24(15-11-22)33(2,3)4)28-20-38(6)32(42)29(35-28)34-25-16-12-23(13-17-25)31(41)37(5)18-19-39/h7-17,20,39H,18-19H2,1-6H3,(H,34,35)(H,36,40).

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

4-tert-butyl-N-[3-[6-[4-[2-hydroxyethyl(methyl)carbamoyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide has a molecular weight of 567.69 g/mol, XLogP of 5.11, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[3-[6-[4-[2-hydroxyethyl(methyl)carbamoyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is sourced from PubChem (CID 24857324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).