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

C49H50N4O5 — CID 4530678

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

1-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea (PubChem CID 4530678) has the molecular formula C49H50N4O5 and a molecular weight of 774.96 g/mol. Its IUPAC name is 1-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
• PubChem CID: 4530678
• Molecular Formula: C49H50N4O5
• Molecular Weight: 774.96 g/mol
• Exact Mass: 774.38
• IUPAC Name: 1-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
• SMILES: O=C(NCc1cccc(-c2cccc(C3OC(CN4CCN(Cc5ccccc5)CC4)CC(c4ccc(CO)cc4)O3)c2)c1)Nc1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C49H50N4O5/c54-35-37-17-19-39(20-18-37)47-31-46(34-53-27-25-52(26-28-53)33-36-9-3-1-4-10-36)57-48(58-47)42-14-8-13-41(30-42)40-12-7-11-38(29-40)32-50-49(55)51-43-21-23-45(24-22-43)56-44-15-5-2-6-16-44/h1-24,29-30,46-48,54H,25-28,31-35H2,(H2,50,51,55)
• InChIKey: SJPRDMFUOBCDHF-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 95.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.96
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea (CID 4530678) is 1-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea.

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

The canonical SMILES for 1-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea is O=C(NCc1cccc(-c2cccc(C3OC(CN4CCN(Cc5ccccc5)CC4)CC(c4ccc(CO)cc4)O3)c2)c1)Nc1ccc(Oc2ccccc2)cc1.

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

The InChIKey is SJPRDMFUOBCDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50N4O5/c54-35-37-17-19-39(20-18-37)47-31-46(34-53-27-25-52(26-28-53)33-36-9-3-1-4-10-36)57-48(58-47)42-14-8-13-41(30-42)40-12-7-11-38(29-40)32-50-49(55)51-43-21-23-45(24-22-43)56-44-15-5-2-6-16-44/h1-24,29-30,46-48,54H,25-28,31-35H2,(H2,50,51,55).

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

1-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea has a molecular weight of 774.96 g/mol, XLogP of 9.32, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 4530678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).