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

C45H69N3O4 — CID 3690144

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

1-(1-adamantyl)-3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 3690144) has the molecular formula C45H69N3O4 and a molecular weight of 716.06 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea
• PubChem CID: 3690144
• Molecular Formula: C45H69N3O4
• Molecular Weight: 716.06 g/mol
• Exact Mass: 715.53
• IUPAC Name: 1-(1-adamantyl)-3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea
• SMILES: CCCCCCCCN(CCCCCCCC)CC1CC(c2ccc(CO)cc2)OC(c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O1
• InChI: InChI=1S/C45H69N3O4/c1-3-5-7-9-11-13-23-48(24-14-12-10-8-6-4-2)32-41-28-42(38-17-15-34(33-49)16-18-38)52-43(51-41)39-19-21-40(22-20-39)46-44(50)47-45-29-35-25-36(30-45)27-37(26-35)31-45/h15-22,35-37,41-43,49H,3-14,23-33H2,1-2H3,(H2,46,47,50)
• InChIKey: QFHIPWJKKPDWQR-UHFFFAOYSA-N
• XLogP: 10.84
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.06
LogP ≤ 5	10.84
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-(1-adamantyl)-3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea?

The IUPAC name of 1-(1-adamantyl)-3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea (CID 3690144) is 1-(1-adamantyl)-3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea.

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

The canonical SMILES for 1-(1-adamantyl)-3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea is CCCCCCCCN(CCCCCCCC)CC1CC(c2ccc(CO)cc2)OC(c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O1.

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

The InChIKey is QFHIPWJKKPDWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H69N3O4/c1-3-5-7-9-11-13-23-48(24-14-12-10-8-6-4-2)32-41-28-42(38-17-15-34(33-49)16-18-38)52-43(51-41)39-19-21-40(22-20-39)46-44(50)47-45-29-35-25-36(30-45)27-37(26-35)31-45/h15-22,35-37,41-43,49H,3-14,23-33H2,1-2H3,(H2,46,47,50).

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

1-(1-adamantyl)-3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea has a molecular weight of 716.06 g/mol, XLogP of 10.84, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea is sourced from PubChem (CID 3690144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).