N-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyheptanediamide

C33H41N3O6 — CID 4662833

About N-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyheptanediamide

N-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyheptanediamide (PubChem CID 4662833) has the molecular formula C33H41N3O6 and a molecular weight of 575.71 g/mol. Its IUPAC name is N-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyheptanediamide.

Molecular Properties

• Compound Name: N-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyheptanediamide
• PubChem CID: 4662833
• Molecular Formula: C33H41N3O6
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.30
• IUPAC Name: N-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyheptanediamide
• SMILES: CN(Cc1ccccc1)CC1CC(c2ccc(CO)cc2)OC(c2ccc(NC(=O)CCCCCC(=O)NO)cc2)O1
• InChI: InChI=1S/C33H41N3O6/c1-36(21-24-8-4-2-5-9-24)22-29-20-30(26-14-12-25(23-37)13-15-26)42-33(41-29)27-16-18-28(19-17-27)34-31(38)10-6-3-7-11-32(39)35-40/h2,4-5,8-9,12-19,29-30,33,37,40H,3,6-7,10-11,20-23H2,1H3,(H,34,38)(H,35,39)
• InChIKey: XYXFNVSANAAWFV-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 120.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	5.25
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-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyheptanediamide?

The IUPAC name of N-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyheptanediamide (CID 4662833) is N-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyheptanediamide.

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

The canonical SMILES for N-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyheptanediamide is CN(Cc1ccccc1)CC1CC(c2ccc(CO)cc2)OC(c2ccc(NC(=O)CCCCCC(=O)NO)cc2)O1.

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

The InChIKey is XYXFNVSANAAWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O6/c1-36(21-24-8-4-2-5-9-24)22-29-20-30(26-14-12-25(23-37)13-15-26)42-33(41-29)27-16-18-28(19-17-27)34-31(38)10-6-3-7-11-32(39)35-40/h2,4-5,8-9,12-19,29-30,33,37,40H,3,6-7,10-11,20-23H2,1H3,(H,34,38)(H,35,39).

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

N-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyheptanediamide has a molecular weight of 575.71 g/mol, XLogP of 5.25, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyheptanediamide is sourced from PubChem (CID 4662833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).