2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-N-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]acetamide

C25H31ClN4O5 — CID 11518997

About 2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-N-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]acetamide

2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-N-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]acetamide (PubChem CID 11518997) has the molecular formula C25H31ClN4O5 and a molecular weight of 503.00 g/mol. Its IUPAC name is 2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-N-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-N-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]acetamide
• PubChem CID: 11518997
• Molecular Formula: C25H31ClN4O5
• Molecular Weight: 503.00 g/mol
• Exact Mass: 502.20
• IUPAC Name: 2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-N-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]acetamide
• SMILES: CC(C)NCC(O)COc1ccc(CNC(=O)COc2ccc(C3=NNC(=O)CC3)cc2Cl)cc1
• InChI: InChI=1S/C25H31ClN4O5/c1-16(2)27-13-19(31)14-34-20-6-3-17(4-7-20)12-28-25(33)15-35-23-9-5-18(11-21(23)26)22-8-10-24(32)30-29-22/h3-7,9,11,16,19,27,31H,8,10,12-15H2,1-2H3,(H,28,33)(H,30,32)
• InChIKey: GTVQURYUYGYVDR-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 121.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.00
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-N-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]acetamide?

The IUPAC name of 2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-N-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]acetamide (CID 11518997) is 2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-N-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]acetamide.

What is the SMILES notation for 2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-N-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]acetamide?

The canonical SMILES for 2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-N-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]acetamide is CC(C)NCC(O)COc1ccc(CNC(=O)COc2ccc(C3=NNC(=O)CC3)cc2Cl)cc1.

What is the InChIKey of 2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-N-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]acetamide?

The InChIKey is GTVQURYUYGYVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O5/c1-16(2)27-13-19(31)14-34-20-6-3-17(4-7-20)12-28-25(33)15-35-23-9-5-18(11-21(23)26)22-8-10-24(32)30-29-22/h3-7,9,11,16,19,27,31H,8,10,12-15H2,1-2H3,(H,28,33)(H,30,32).

What are the key properties of 2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-N-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]acetamide?

2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-N-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]acetamide has a molecular weight of 503.00 g/mol, XLogP of 2.39, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-N-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]acetamide is sourced from PubChem (CID 11518997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).