N'-hydroxy-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide

C35H43N3O6 — CID 5163182

About N'-hydroxy-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide

N'-hydroxy-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide (PubChem CID 5163182) has the molecular formula C35H43N3O6 and a molecular weight of 601.74 g/mol. Its IUPAC name is N'-hydroxy-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
• PubChem CID: 5163182
• Molecular Formula: C35H43N3O6
• Molecular Weight: 601.74 g/mol
• Exact Mass: 601.32
• IUPAC Name: N'-hydroxy-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
• SMILES: C=CCN(C)CC1CC(c2ccc(CO)cc2)OC(c2cccc(-c3cccc(CNC(=O)CCCCC(=O)NO)c3)c2)O1
• InChI: InChI=1S/C35H43N3O6/c1-3-18-38(2)23-31-21-32(27-16-14-25(24-39)15-17-27)44-35(43-31)30-11-7-10-29(20-30)28-9-6-8-26(19-28)22-36-33(40)12-4-5-13-34(41)37-42/h3,6-11,14-17,19-20,31-32,35,39,42H,1,4-5,12-13,18,21-24H2,2H3,(H,36,40)(H,37,41)
• InChIKey: YFTRCOMRDZKHDL-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 120.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.74
LogP ≤ 5	5.19
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide?

The IUPAC name of N'-hydroxy-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide (CID 5163182) is N'-hydroxy-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide.

What is the SMILES notation for N'-hydroxy-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide?

The canonical SMILES for N'-hydroxy-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide is C=CCN(C)CC1CC(c2ccc(CO)cc2)OC(c2cccc(-c3cccc(CNC(=O)CCCCC(=O)NO)c3)c2)O1.

What is the InChIKey of N'-hydroxy-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide?

The InChIKey is YFTRCOMRDZKHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O6/c1-3-18-38(2)23-31-21-32(27-16-14-25(24-39)15-17-27)44-35(43-31)30-11-7-10-29(20-30)28-9-6-8-26(19-28)22-36-33(40)12-4-5-13-34(41)37-42/h3,6-11,14-17,19-20,31-32,35,39,42H,1,4-5,12-13,18,21-24H2,2H3,(H,36,40)(H,37,41).

What are the key properties of N'-hydroxy-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide?

N'-hydroxy-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide has a molecular weight of 601.74 g/mol, XLogP of 5.19, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide is sourced from PubChem (CID 5163182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).