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

C47H53N3O6 — CID 4306257

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

N-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide (PubChem CID 4306257) has the molecular formula C47H53N3O6 and a molecular weight of 755.96 g/mol. Its IUPAC name is N-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide.

Molecular Properties

• Compound Name: N-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide
• PubChem CID: 4306257
• Molecular Formula: C47H53N3O6
• Molecular Weight: 755.96 g/mol
• Exact Mass: 755.39
• IUPAC Name: N-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide
• SMILES: O=C(CCCCCCC(=O)NCc1cccc(-c2cccc(C3OC(CN(Cc4ccccc4)Cc4ccccc4)CC(c4ccc(CO)cc4)O3)c2)c1)NO
• InChI: InChI=1S/C47H53N3O6/c51-34-37-23-25-39(26-24-37)44-29-43(33-50(31-35-13-5-3-6-14-35)32-36-15-7-4-8-16-36)55-47(56-44)42-20-12-19-41(28-42)40-18-11-17-38(27-40)30-48-45(52)21-9-1-2-10-22-46(53)49-54/h3-8,11-20,23-28,43-44,47,51,54H,1-2,9-10,21-22,29-34H2,(H,48,52)(H,49,53)
• InChIKey: MYIRCNMCOLSHHI-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 120.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.96
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of N-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide (CID 4306257) is N-[[3-[3-[4-[(dibenzylamino)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-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide?

The canonical SMILES for N-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide is O=C(CCCCCCC(=O)NCc1cccc(-c2cccc(C3OC(CN(Cc4ccccc4)Cc4ccccc4)CC(c4ccc(CO)cc4)O3)c2)c1)NO.

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

The InChIKey is MYIRCNMCOLSHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53N3O6/c51-34-37-23-25-39(26-24-37)44-29-43(33-50(31-35-13-5-3-6-14-35)32-36-15-7-4-8-16-36)55-47(56-44)42-20-12-19-41(28-42)40-18-11-17-38(27-40)30-48-45(52)21-9-1-2-10-22-46(53)49-54/h3-8,11-20,23-28,43-44,47,51,54H,1-2,9-10,21-22,29-34H2,(H,48,52)(H,49,53).

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

N-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide has a molecular weight of 755.96 g/mol, XLogP of 8.56, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 4306257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).