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

C38H44N4O4 — CID 3329018

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

1-benzyl-3-[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 3329018) has the molecular formula C38H44N4O4 and a molecular weight of 620.79 g/mol. Its IUPAC name is 1-benzyl-3-[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
• PubChem CID: 3329018
• Molecular Formula: C38H44N4O4
• Molecular Weight: 620.79 g/mol
• Exact Mass: 620.34
• IUPAC Name: 1-benzyl-3-[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
• SMILES: CC1C(CN2CCN(Cc3ccccc3)CC2)OC(c2ccc(NC(=O)NCc3ccccc3)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C38H44N4O4/c1-28-35(26-42-22-20-41(21-23-42)25-30-10-6-3-7-11-30)45-37(46-36(28)32-14-12-31(27-43)13-15-32)33-16-18-34(19-17-33)40-38(44)39-24-29-8-4-2-5-9-29/h2-19,28,35-37,43H,20-27H2,1H3,(H2,39,40,44)
• InChIKey: YLMZQXLFZHTQEC-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 86.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.79
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-3-[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea (CID 3329018) is 1-benzyl-3-[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea.

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

The canonical SMILES for 1-benzyl-3-[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea is CC1C(CN2CCN(Cc3ccccc3)CC2)OC(c2ccc(NC(=O)NCc3ccccc3)cc2)OC1c1ccc(CO)cc1.

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

The InChIKey is YLMZQXLFZHTQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N4O4/c1-28-35(26-42-22-20-41(21-23-42)25-30-10-6-3-7-11-30)45-37(46-36(28)32-14-12-31(27-43)13-15-32)33-16-18-34(19-17-33)40-38(44)39-24-29-8-4-2-5-9-29/h2-19,28,35-37,43H,20-27H2,1H3,(H2,39,40,44).

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

1-benzyl-3-[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea has a molecular weight of 620.79 g/mol, XLogP of 6.11, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea is sourced from PubChem (CID 3329018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).