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

C44H48N4O5 — CID 5113410

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

1-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea (PubChem CID 5113410) has the molecular formula C44H48N4O5 and a molecular weight of 712.89 g/mol. Its IUPAC name is 1-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
• PubChem CID: 5113410
• Molecular Formula: C44H48N4O5
• Molecular Weight: 712.89 g/mol
• Exact Mass: 712.36
• IUPAC Name: 1-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
• SMILES: CC1C(CN2CCN(Cc3ccccc3)CC2)OC(c2ccc(CNC(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C44H48N4O5/c1-32-41(30-48-26-24-47(25-27-48)29-34-8-4-2-5-9-34)52-43(53-42(32)36-16-14-35(31-49)15-17-36)37-18-12-33(13-19-37)28-45-44(50)46-38-20-22-40(23-21-38)51-39-10-6-3-7-11-39/h2-23,32,41-43,49H,24-31H2,1H3,(H2,45,46,50)
• InChIKey: AIPOKKVXKFJFBJ-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 95.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.89
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea (CID 5113410) is 1-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea.

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

The canonical SMILES for 1-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea is CC1C(CN2CCN(Cc3ccccc3)CC2)OC(c2ccc(CNC(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)OC1c1ccc(CO)cc1.

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

The InChIKey is AIPOKKVXKFJFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N4O5/c1-32-41(30-48-26-24-47(25-27-48)29-34-8-4-2-5-9-34)52-43(53-42(32)36-16-14-35(31-49)15-17-36)37-18-12-33(13-19-37)28-45-44(50)46-38-20-22-40(23-21-38)51-39-10-6-3-7-11-39/h2-23,32,41-43,49H,24-31H2,1H3,(H2,45,46,50).

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

1-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea has a molecular weight of 712.89 g/mol, XLogP of 7.90, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 5113410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).