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

C44H49N3O5 — CID 4657769

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

1-benzyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 4657769) has the molecular formula C44H49N3O5 and a molecular weight of 699.89 g/mol. Its IUPAC name is 1-benzyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• PubChem CID: 4657769
• Molecular Formula: C44H49N3O5
• Molecular Weight: 699.89 g/mol
• Exact Mass: 699.37
• IUPAC Name: 1-benzyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• SMILES: CC1C(CN(C)C(C)C(O)c2ccccc2)OC(c2cccc(-c3cccc(CNC(=O)NCc4ccccc4)c3)c2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C44H49N3O5/c1-30-40(28-47(3)31(2)41(49)35-15-8-5-9-16-35)51-43(52-42(30)36-22-20-33(29-48)21-23-36)39-19-11-18-38(25-39)37-17-10-14-34(24-37)27-46-44(50)45-26-32-12-6-4-7-13-32/h4-25,30-31,40-43,48-49H,26-29H2,1-3H3,(H2,45,46,50)
• InChIKey: OURXHWQCYARVAY-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 103.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.89
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 4657769) is 1-benzyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

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

The canonical SMILES for 1-benzyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is CC1C(CN(C)C(C)C(O)c2ccccc2)OC(c2cccc(-c3cccc(CNC(=O)NCc4ccccc4)c3)c2)OC1c1ccc(CO)cc1.

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

The InChIKey is OURXHWQCYARVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49N3O5/c1-30-40(28-47(3)31(2)41(49)35-15-8-5-9-16-35)51-43(52-42(30)36-22-20-33(29-48)21-23-36)39-19-11-18-38(25-39)37-17-10-14-34(24-37)27-46-44(50)45-26-32-12-6-4-7-13-32/h4-25,30-31,40-43,48-49H,26-29H2,1-3H3,(H2,45,46,50).

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

1-benzyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 699.89 g/mol, XLogP of 7.69, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 4657769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).