N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide

C21H20ClN3O4 — CID 25473960

About N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide

N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide (PubChem CID 25473960) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• PubChem CID: 25473960
• Molecular Formula: C21H20ClN3O4
• Molecular Weight: 413.86 g/mol
• Exact Mass: 413.11
• IUPAC Name: N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• SMILES: Cc1nn(CC(=O)NCCc2cc(Cl)c3c(c2)OCCO3)c(=O)c2ccccc12
• InChI: InChI=1S/C21H20ClN3O4/c1-13-15-4-2-3-5-16(15)21(27)25(24-13)12-19(26)23-7-6-14-10-17(22)20-18(11-14)28-8-9-29-20/h2-5,10-11H,6-9,12H2,1H3,(H,23,26)
• InChIKey: CDTZZKZKCTZCQF-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.86
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide?

The IUPAC name of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide (CID 25473960) is N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide.

What is the SMILES notation for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide?

The canonical SMILES for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide is Cc1nn(CC(=O)NCCc2cc(Cl)c3c(c2)OCCO3)c(=O)c2ccccc12.

What is the InChIKey of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide?

The InChIKey is CDTZZKZKCTZCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-13-15-4-2-3-5-16(15)21(27)25(24-13)12-19(26)23-7-6-14-10-17(22)20-18(11-14)28-8-9-29-20/h2-5,10-11H,6-9,12H2,1H3,(H,23,26).

What are the key properties of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide?

N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide has a molecular weight of 413.86 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide is sourced from PubChem (CID 25473960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).