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

C32H43N3O6 — CID 3918787

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

N-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide (PubChem CID 3918787) has the molecular formula C32H43N3O6 and a molecular weight of 565.71 g/mol. Its IUPAC name is N-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide.

Molecular Properties

• Compound Name: N-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide
• PubChem CID: 3918787
• Molecular Formula: C32H43N3O6
• Molecular Weight: 565.71 g/mol
• Exact Mass: 565.32
• IUPAC Name: N-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide
• SMILES: C=CCN(CC1CC(c2ccc(CO)cc2)OC(c2ccc(NC(=O)CCCCC(=O)NO)cc2)O1)C1CCCC1
• InChI: InChI=1S/C32H43N3O6/c1-2-19-35(27-7-3-4-8-27)21-28-20-29(24-13-11-23(22-36)12-14-24)41-32(40-28)25-15-17-26(18-16-25)33-30(37)9-5-6-10-31(38)34-39/h2,11-18,27-29,32,36,39H,1,3-10,19-22H2,(H,33,37)(H,34,38)
• InChIKey: KQOJDVUKXBBUFW-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 120.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.71
LogP ≤ 5	5.16
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-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide?

The IUPAC name of N-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide (CID 3918787) is N-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide.

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

The canonical SMILES for N-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide is C=CCN(CC1CC(c2ccc(CO)cc2)OC(c2ccc(NC(=O)CCCCC(=O)NO)cc2)O1)C1CCCC1.

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

The InChIKey is KQOJDVUKXBBUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O6/c1-2-19-35(27-7-3-4-8-27)21-28-20-29(24-13-11-23(22-36)12-14-24)41-32(40-28)25-15-17-26(18-16-25)33-30(37)9-5-6-10-31(38)34-39/h2,11-18,27-29,32,36,39H,1,3-10,19-22H2,(H,33,37)(H,34,38).

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

N-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide has a molecular weight of 565.71 g/mol, XLogP of 5.16, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide is sourced from PubChem (CID 3918787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).