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

C39H44ClN3O5 — CID 4082916

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

1-benzyl-3-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea (PubChem CID 4082916) has the molecular formula C39H44ClN3O5 and a molecular weight of 670.25 g/mol. Its IUPAC name is 1-benzyl-3-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
• PubChem CID: 4082916
• Molecular Formula: C39H44ClN3O5
• Molecular Weight: 670.25 g/mol
• Exact Mass: 669.30
• IUPAC Name: 1-benzyl-3-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
• SMILES: CC1C(CN2CCC(O)(c3ccc(Cl)cc3)CC2)OC(c2ccc(CNC(=O)NCc3ccccc3)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C39H44ClN3O5/c1-27-35(25-43-21-19-39(46,20-22-43)33-15-17-34(40)18-16-33)47-37(48-36(27)31-11-9-30(26-44)10-12-31)32-13-7-29(8-14-32)24-42-38(45)41-23-28-5-3-2-4-6-28/h2-18,27,35-37,44,46H,19-26H2,1H3,(H2,41,42,45)
• InChIKey: VNLBRGDWTBMTLE-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 103.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.25
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-3-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea (CID 4082916) is 1-benzyl-3-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea.

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

The canonical SMILES for 1-benzyl-3-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea is CC1C(CN2CCC(O)(c3ccc(Cl)cc3)CC2)OC(c2ccc(CNC(=O)NCc3ccccc3)cc2)OC1c1ccc(CO)cc1.

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

The InChIKey is VNLBRGDWTBMTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44ClN3O5/c1-27-35(25-43-21-19-39(46,20-22-43)33-15-17-34(40)18-16-33)47-37(48-36(27)31-11-9-30(26-44)10-12-31)32-13-7-29(8-14-32)24-42-38(45)41-23-28-5-3-2-4-6-28/h2-18,27,35-37,44,46H,19-26H2,1H3,(H2,41,42,45).

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

1-benzyl-3-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea has a molecular weight of 670.25 g/mol, XLogP of 6.61, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea is sourced from PubChem (CID 4082916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).