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

C33H42N4O4 — CID 5100578

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

1-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea (PubChem CID 5100578) has the molecular formula C33H42N4O4 and a molecular weight of 558.72 g/mol. Its IUPAC name is 1-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea
• PubChem CID: 5100578
• Molecular Formula: C33H42N4O4
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.32
• IUPAC Name: 1-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea
• SMILES: CCNC(=O)NCc1ccc(C2OC(CN3CCN(Cc4ccccc4)CC3)CC(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C33H42N4O4/c1-2-34-33(39)35-21-25-8-14-29(15-9-25)32-40-30(20-31(41-32)28-12-10-27(24-38)11-13-28)23-37-18-16-36(17-19-37)22-26-6-4-3-5-7-26/h3-15,30-32,38H,2,16-24H2,1H3,(H2,34,35,39)
• InChIKey: ZKBICXVFCQXTKW-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 86.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea (CID 5100578) is 1-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea.

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

The canonical SMILES for 1-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea is CCNC(=O)NCc1ccc(C2OC(CN3CCN(Cc4ccccc4)CC3)CC(c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is ZKBICXVFCQXTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O4/c1-2-34-33(39)35-21-25-8-14-29(15-9-25)32-40-30(20-31(41-32)28-12-10-27(24-38)11-13-28)23-37-18-16-36(17-19-37)22-26-6-4-3-5-7-26/h3-15,30-32,38H,2,16-24H2,1H3,(H2,34,35,39).

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

1-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea has a molecular weight of 558.72 g/mol, XLogP of 4.36, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea is sourced from PubChem (CID 5100578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).