3-[3-[4-[[4-hydroxy-4-[(4-methylphenoxy)methyl]azepan-1-yl]methyl]phenoxy]propyl]-5,5-dimethylimidazolidine-2,4-dione

C29H39N3O5 — CID 132768784

About 3-[3-[4-[[4-hydroxy-4-[(4-methylphenoxy)methyl]azepan-1-yl]methyl]phenoxy]propyl]-5,5-dimethylimidazolidine-2,4-dione

3-[3-[4-[[4-hydroxy-4-[(4-methylphenoxy)methyl]azepan-1-yl]methyl]phenoxy]propyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 132768784) has the molecular formula C29H39N3O5 and a molecular weight of 509.65 g/mol. Its IUPAC name is 3-[3-[4-[[4-hydroxy-4-[(4-methylphenoxy)methyl]azepan-1-yl]methyl]phenoxy]propyl]-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[3-[4-[[4-hydroxy-4-[(4-methylphenoxy)methyl]azepan-1-yl]methyl]phenoxy]propyl]-5,5-dimethylimidazolidine-2,4-dione
• PubChem CID: 132768784
• Molecular Formula: C29H39N3O5
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.29
• IUPAC Name: 3-[3-[4-[[4-hydroxy-4-[(4-methylphenoxy)methyl]azepan-1-yl]methyl]phenoxy]propyl]-5,5-dimethylimidazolidine-2,4-dione
• SMILES: Cc1ccc(OCC2(O)CCCN(Cc3ccc(OCCCN4C(=O)NC(C)(C)C4=O)cc3)CC2)cc1
• InChI: InChI=1S/C29H39N3O5/c1-22-6-10-25(11-7-22)37-21-29(35)14-4-16-31(18-15-29)20-23-8-12-24(13-9-23)36-19-5-17-32-26(33)28(2,3)30-27(32)34/h6-13,35H,4-5,14-21H2,1-3H3,(H,30,34)
• InChIKey: JPKWUVQKLBQQJK-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[[4-hydroxy-4-[(4-methylphenoxy)methyl]azepan-1-yl]methyl]phenoxy]propyl]-5,5-dimethylimidazolidine-2,4-dione?

The IUPAC name of 3-[3-[4-[[4-hydroxy-4-[(4-methylphenoxy)methyl]azepan-1-yl]methyl]phenoxy]propyl]-5,5-dimethylimidazolidine-2,4-dione (CID 132768784) is 3-[3-[4-[[4-hydroxy-4-[(4-methylphenoxy)methyl]azepan-1-yl]methyl]phenoxy]propyl]-5,5-dimethylimidazolidine-2,4-dione.

What is the SMILES notation for 3-[3-[4-[[4-hydroxy-4-[(4-methylphenoxy)methyl]azepan-1-yl]methyl]phenoxy]propyl]-5,5-dimethylimidazolidine-2,4-dione?

The canonical SMILES for 3-[3-[4-[[4-hydroxy-4-[(4-methylphenoxy)methyl]azepan-1-yl]methyl]phenoxy]propyl]-5,5-dimethylimidazolidine-2,4-dione is Cc1ccc(OCC2(O)CCCN(Cc3ccc(OCCCN4C(=O)NC(C)(C)C4=O)cc3)CC2)cc1.

What is the InChIKey of 3-[3-[4-[[4-hydroxy-4-[(4-methylphenoxy)methyl]azepan-1-yl]methyl]phenoxy]propyl]-5,5-dimethylimidazolidine-2,4-dione?

The InChIKey is JPKWUVQKLBQQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O5/c1-22-6-10-25(11-7-22)37-21-29(35)14-4-16-31(18-15-29)20-23-8-12-24(13-9-23)36-19-5-17-32-26(33)28(2,3)30-27(32)34/h6-13,35H,4-5,14-21H2,1-3H3,(H,30,34).

What are the key properties of 3-[3-[4-[[4-hydroxy-4-[(4-methylphenoxy)methyl]azepan-1-yl]methyl]phenoxy]propyl]-5,5-dimethylimidazolidine-2,4-dione?

3-[3-[4-[[4-hydroxy-4-[(4-methylphenoxy)methyl]azepan-1-yl]methyl]phenoxy]propyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 509.65 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[[4-hydroxy-4-[(4-methylphenoxy)methyl]azepan-1-yl]methyl]phenoxy]propyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 132768784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).