1-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea

C45H67N3O4 — CID 3542958

About 1-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea

1-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea (PubChem CID 3542958) has the molecular formula C45H67N3O4 and a molecular weight of 714.05 g/mol. Its IUPAC name is 1-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea
• PubChem CID: 3542958
• Molecular Formula: C45H67N3O4
• Molecular Weight: 714.05 g/mol
• Exact Mass: 713.51
• IUPAC Name: 1-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea
• SMILES: CCCCCCCCN(CCCCCCCC)CC1OC(c2ccc(-c3cccc(CNC(=O)NCC)c3)cc2)OC(c2ccc(CO)cc2)C1C
• InChI: InChI=1S/C45H67N3O4/c1-5-8-10-12-14-16-29-48(30-17-15-13-11-9-6-2)33-42-35(4)43(39-23-21-36(34-49)22-24-39)52-44(51-42)40-27-25-38(26-28-40)41-20-18-19-37(31-41)32-47-45(50)46-7-3/h18-28,31,35,42-44,49H,5-17,29-30,32-34H2,1-4H3,(H2,46,47,50)
• InChIKey: IKLXHZXOXYUJGJ-UHFFFAOYSA-N
• XLogP: 10.48
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 23
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.05
LogP ≤ 5	10.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea?

The IUPAC name of 1-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea (CID 3542958) is 1-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea.

What is the SMILES notation for 1-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea?

The canonical SMILES for 1-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea is CCCCCCCCN(CCCCCCCC)CC1OC(c2ccc(-c3cccc(CNC(=O)NCC)c3)cc2)OC(c2ccc(CO)cc2)C1C.

What is the InChIKey of 1-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea?

The InChIKey is IKLXHZXOXYUJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H67N3O4/c1-5-8-10-12-14-16-29-48(30-17-15-13-11-9-6-2)33-42-35(4)43(39-23-21-36(34-49)22-24-39)52-44(51-42)40-27-25-38(26-28-40)41-20-18-19-37(31-41)32-47-45(50)46-7-3/h18-28,31,35,42-44,49H,5-17,29-30,32-34H2,1-4H3,(H2,46,47,50).

What are the key properties of 1-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea?

1-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea has a molecular weight of 714.05 g/mol, XLogP of 10.48, 23 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea is sourced from PubChem (CID 3542958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).