N-[8-(hydroxymethyl)-2-(2-phenylethenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-methylbutanamide

C26H27N3O2 — CID 123263060

About N-[8-(hydroxymethyl)-2-(2-phenylethenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-methylbutanamide

N-[8-(hydroxymethyl)-2-(2-phenylethenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-methylbutanamide (PubChem CID 123263060) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[8-(hydroxymethyl)-2-(2-phenylethenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-methylbutanamide.

Molecular Properties

• Compound Name: N-[8-(hydroxymethyl)-2-(2-phenylethenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-methylbutanamide
• PubChem CID: 123263060
• Molecular Formula: C26H27N3O2
• Molecular Weight: 413.52 g/mol
• Exact Mass: 413.21
• IUPAC Name: N-[8-(hydroxymethyl)-2-(2-phenylethenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-methylbutanamide
• SMILES: CCC(C)C(=O)Nc1nc2c(nc1C=Cc1ccccc1)-c1ccc(CO)cc1CC2
• InChI: InChI=1S/C26H27N3O2/c1-3-17(2)26(31)29-25-23(13-10-18-7-5-4-6-8-18)27-24-21-12-9-19(16-30)15-20(21)11-14-22(24)28-25/h4-10,12-13,15,17,30H,3,11,14,16H2,1-2H3,(H,28,29,31)
• InChIKey: XRNICZGREMDBGR-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 75.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.52
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[8-(hydroxymethyl)-2-(2-phenylethenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-methylbutanamide?

The IUPAC name of N-[8-(hydroxymethyl)-2-(2-phenylethenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-methylbutanamide (CID 123263060) is N-[8-(hydroxymethyl)-2-(2-phenylethenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-methylbutanamide.

What is the SMILES notation for N-[8-(hydroxymethyl)-2-(2-phenylethenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-methylbutanamide?

The canonical SMILES for N-[8-(hydroxymethyl)-2-(2-phenylethenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-methylbutanamide is CCC(C)C(=O)Nc1nc2c(nc1C=Cc1ccccc1)-c1ccc(CO)cc1CC2.

What is the InChIKey of N-[8-(hydroxymethyl)-2-(2-phenylethenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-methylbutanamide?

The InChIKey is XRNICZGREMDBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-3-17(2)26(31)29-25-23(13-10-18-7-5-4-6-8-18)27-24-21-12-9-19(16-30)15-20(21)11-14-22(24)28-25/h4-10,12-13,15,17,30H,3,11,14,16H2,1-2H3,(H,28,29,31).

What are the key properties of N-[8-(hydroxymethyl)-2-(2-phenylethenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-methylbutanamide?

N-[8-(hydroxymethyl)-2-(2-phenylethenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-methylbutanamide has a molecular weight of 413.52 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-(hydroxymethyl)-2-(2-phenylethenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-methylbutanamide is sourced from PubChem (CID 123263060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).