2-[4-(3-methoxyphenyl)phenyl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]acetamide

C26H26N4O3 — CID 20818829

About 2-[4-(3-methoxyphenyl)phenyl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]acetamide

2-[4-(3-methoxyphenyl)phenyl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]acetamide (PubChem CID 20818829) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[4-(3-methoxyphenyl)phenyl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(3-methoxyphenyl)phenyl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]acetamide
• PubChem CID: 20818829
• Molecular Formula: C26H26N4O3
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.20
• IUPAC Name: 2-[4-(3-methoxyphenyl)phenyl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]acetamide
• SMILES: COc1cccc(-c2ccc(CC(=O)NCCCNc3n[nH]c(=O)c4ccccc34)cc2)c1
• InChI: InChI=1S/C26H26N4O3/c1-33-21-7-4-6-20(17-21)19-12-10-18(11-13-19)16-24(31)27-14-5-15-28-25-22-8-2-3-9-23(22)26(32)30-29-25/h2-4,6-13,17H,5,14-16H2,1H3,(H,27,31)(H,28,29)(H,30,32)
• InChIKey: PAPJDXFXFDRUOK-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 96.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxyphenyl)phenyl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]acetamide?

The IUPAC name of 2-[4-(3-methoxyphenyl)phenyl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]acetamide (CID 20818829) is 2-[4-(3-methoxyphenyl)phenyl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]acetamide.

What is the SMILES notation for 2-[4-(3-methoxyphenyl)phenyl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]acetamide?

The canonical SMILES for 2-[4-(3-methoxyphenyl)phenyl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]acetamide is COc1cccc(-c2ccc(CC(=O)NCCCNc3n[nH]c(=O)c4ccccc34)cc2)c1.

What is the InChIKey of 2-[4-(3-methoxyphenyl)phenyl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]acetamide?

The InChIKey is PAPJDXFXFDRUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-33-21-7-4-6-20(17-21)19-12-10-18(11-13-19)16-24(31)27-14-5-15-28-25-22-8-2-3-9-23(22)26(32)30-29-25/h2-4,6-13,17H,5,14-16H2,1H3,(H,27,31)(H,28,29)(H,30,32).

What are the key properties of 2-[4-(3-methoxyphenyl)phenyl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]acetamide?

2-[4-(3-methoxyphenyl)phenyl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]acetamide has a molecular weight of 442.52 g/mol, XLogP of 3.76, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-methoxyphenyl)phenyl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]acetamide is sourced from PubChem (CID 20818829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).