3-[1-[2-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]amino]ethyl]benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one

C28H37N5O5 — CID 14884445

About 3-[1-[2-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]amino]ethyl]benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one

3-[1-[2-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]amino]ethyl]benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 14884445) has the molecular formula C28H37N5O5 and a molecular weight of 523.63 g/mol. Its IUPAC name is 3-[1-[2-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]amino]ethyl]benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 3-[1-[2-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]amino]ethyl]benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one
• PubChem CID: 14884445
• Molecular Formula: C28H37N5O5
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.28
• IUPAC Name: 3-[1-[2-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]amino]ethyl]benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one
• SMILES: CC(C)OCCOCc1ccc(OCC(O)CNCCn2cnc3cc(C4=NNC(=O)CC4)ccc32)cc1
• InChI: InChI=1S/C28H37N5O5/c1-20(2)37-14-13-36-17-21-3-6-24(7-4-21)38-18-23(34)16-29-11-12-33-19-30-26-15-22(5-9-27(26)33)25-8-10-28(35)32-31-25/h3-7,9,15,19-20,23,29,34H,8,10-14,16-18H2,1-2H3,(H,32,35)
• InChIKey: GEEHYNVIDFDIPY-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 119.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]amino]ethyl]benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one?

The IUPAC name of 3-[1-[2-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]amino]ethyl]benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one (CID 14884445) is 3-[1-[2-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]amino]ethyl]benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one.

What is the SMILES notation for 3-[1-[2-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]amino]ethyl]benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one?

The canonical SMILES for 3-[1-[2-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]amino]ethyl]benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one is CC(C)OCCOCc1ccc(OCC(O)CNCCn2cnc3cc(C4=NNC(=O)CC4)ccc32)cc1.

What is the InChIKey of 3-[1-[2-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]amino]ethyl]benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one?

The InChIKey is GEEHYNVIDFDIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O5/c1-20(2)37-14-13-36-17-21-3-6-24(7-4-21)38-18-23(34)16-29-11-12-33-19-30-26-15-22(5-9-27(26)33)25-8-10-28(35)32-31-25/h3-7,9,15,19-20,23,29,34H,8,10-14,16-18H2,1-2H3,(H,32,35).

What are the key properties of 3-[1-[2-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]amino]ethyl]benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one?

3-[1-[2-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]amino]ethyl]benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 523.63 g/mol, XLogP of 2.62, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]amino]ethyl]benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 14884445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).