N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]pentanediamide

C36H41N3O6 — CID 4553890

About N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]pentanediamide

N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]pentanediamide (PubChem CID 4553890) has the molecular formula C36H41N3O6 and a molecular weight of 611.74 g/mol. Its IUPAC name is N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]pentanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]pentanediamide
• PubChem CID: 4553890
• Molecular Formula: C36H41N3O6
• Molecular Weight: 611.74 g/mol
• Exact Mass: 611.30
• IUPAC Name: N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]pentanediamide
• SMILES: CC(c1ccc2ccccc2c1)N(C)CC1CC(c2ccc(CO)cc2)OC(c2cccc(NC(=O)CCCC(=O)NO)c2)O1
• InChI: InChI=1S/C36H41N3O6/c1-24(28-18-17-26-7-3-4-8-29(26)19-28)39(2)22-32-21-33(27-15-13-25(23-40)14-16-27)45-36(44-32)30-9-5-10-31(20-30)37-34(41)11-6-12-35(42)38-43/h3-5,7-10,13-20,24,32-33,36,40,43H,6,11-12,21-23H2,1-2H3,(H,37,41)(H,38,42)
• InChIKey: MPLLAYNRSLMMET-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 120.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.74
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]pentanediamide?

The IUPAC name of N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]pentanediamide (CID 4553890) is N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]pentanediamide.

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

The canonical SMILES for N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]pentanediamide is CC(c1ccc2ccccc2c1)N(C)CC1CC(c2ccc(CO)cc2)OC(c2cccc(NC(=O)CCCC(=O)NO)c2)O1.

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

The InChIKey is MPLLAYNRSLMMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O6/c1-24(28-18-17-26-7-3-4-8-29(26)19-28)39(2)22-32-21-33(27-15-13-25(23-40)14-16-27)45-36(44-32)30-9-5-10-31(20-30)37-34(41)11-6-12-35(42)38-43/h3-5,7-10,13-20,24,32-33,36,40,43H,6,11-12,21-23H2,1-2H3,(H,37,41)(H,38,42).

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

N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]pentanediamide has a molecular weight of 611.74 g/mol, XLogP of 6.18, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]pentanediamide is sourced from PubChem (CID 4553890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).