N-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide

C44H54N4O6 — CID 3295583

About N-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide

N-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide (PubChem CID 3295583) has the molecular formula C44H54N4O6 and a molecular weight of 734.94 g/mol. Its IUPAC name is N-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide.

Molecular Properties

• Compound Name: N-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide
• PubChem CID: 3295583
• Molecular Formula: C44H54N4O6
• Molecular Weight: 734.94 g/mol
• Exact Mass: 734.40
• IUPAC Name: N-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide
• SMILES: O=C(CCCCCCC(=O)NCc1cccc(-c2cccc(C3OC(CN4CCN(Cc5ccccc5)CC4)CC(c4ccc(CO)cc4)O3)c2)c1)NO
• InChI: InChI=1S/C44H54N4O6/c49-32-34-18-20-36(21-19-34)41-28-40(31-48-24-22-47(23-25-48)30-33-10-4-3-5-11-33)53-44(54-41)39-15-9-14-38(27-39)37-13-8-12-35(26-37)29-45-42(50)16-6-1-2-7-17-43(51)46-52/h3-5,8-15,18-21,26-27,40-41,44,49,52H,1-2,6-7,16-17,22-25,28-32H2,(H,45,50)(H,46,51)
• InChIKey: DMMVMLYRCIAPJJ-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 123.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.94
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide?

The IUPAC name of N-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide (CID 3295583) is N-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide.

What is the SMILES notation for N-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide?

The canonical SMILES for N-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide is O=C(CCCCCCC(=O)NCc1cccc(-c2cccc(C3OC(CN4CCN(Cc5ccccc5)CC4)CC(c4ccc(CO)cc4)O3)c2)c1)NO.

What is the InChIKey of N-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide?

The InChIKey is DMMVMLYRCIAPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N4O6/c49-32-34-18-20-36(21-19-34)41-28-40(31-48-24-22-47(23-25-48)30-33-10-4-3-5-11-33)53-44(54-41)39-15-9-14-38(27-39)37-13-8-12-35(26-37)29-45-42(50)16-6-1-2-7-17-43(51)46-52/h3-5,8-15,18-21,26-27,40-41,44,49,52H,1-2,6-7,16-17,22-25,28-32H2,(H,45,50)(H,46,51).

What are the key properties of N-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide?

N-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide has a molecular weight of 734.94 g/mol, XLogP of 6.67, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 3295583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).