1-benzyl-3-[[3-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

C48H49N3O4 — CID 4153003

About 1-benzyl-3-[[3-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

1-benzyl-3-[[3-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 4153003) has the molecular formula C48H49N3O4 and a molecular weight of 731.94 g/mol. Its IUPAC name is 1-benzyl-3-[[3-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[[3-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• PubChem CID: 4153003
• Molecular Formula: C48H49N3O4
• Molecular Weight: 731.94 g/mol
• Exact Mass: 731.37
• IUPAC Name: 1-benzyl-3-[[3-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• SMILES: CC1C(CN(Cc2ccccc2)Cc2ccccc2)OC(c2ccc(-c3cccc(CNC(=O)NCc4ccccc4)c3)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C48H49N3O4/c1-35-45(33-51(31-37-14-7-3-8-15-37)32-38-16-9-4-10-17-38)54-47(55-46(35)42-22-20-39(34-52)21-23-42)43-26-24-41(25-27-43)44-19-11-18-40(28-44)30-50-48(53)49-29-36-12-5-2-6-13-36/h2-28,35,45-47,52H,29-34H2,1H3,(H2,49,50,53)
• InChIKey: XISUQGCYHXJAFS-UHFFFAOYSA-N
• XLogP: 9.34
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.94
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-3-[[3-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 4153003) is 1-benzyl-3-[[3-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

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

The canonical SMILES for 1-benzyl-3-[[3-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is CC1C(CN(Cc2ccccc2)Cc2ccccc2)OC(c2ccc(-c3cccc(CNC(=O)NCc4ccccc4)c3)cc2)OC1c1ccc(CO)cc1.

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

The InChIKey is XISUQGCYHXJAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49N3O4/c1-35-45(33-51(31-37-14-7-3-8-15-37)32-38-16-9-4-10-17-38)54-47(55-46(35)42-22-20-39(34-52)21-23-42)43-26-24-41(25-27-43)44-19-11-18-40(28-44)30-50-48(53)49-29-36-12-5-2-6-13-36/h2-28,35,45-47,52H,29-34H2,1H3,(H2,49,50,53).

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

1-benzyl-3-[[3-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 731.94 g/mol, XLogP of 9.34, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[[3-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 4153003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).