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

C43H46N4O5 — CID 3646069

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

1-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea (PubChem CID 3646069) has the molecular formula C43H46N4O5 and a molecular weight of 698.86 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-(4-phenoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
• PubChem CID: 3646069
• Molecular Formula: C43H46N4O5
• Molecular Weight: 698.86 g/mol
• Exact Mass: 698.35
• IUPAC Name: 1-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
• SMILES: O=C(NCc1ccc(C2OC(CN3CCN(Cc4ccccc4)CC3)CC(c3ccc(CO)cc3)O2)cc1)Nc1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C43H46N4O5/c48-31-34-13-15-35(16-14-34)41-27-40(30-47-25-23-46(24-26-47)29-33-7-3-1-4-8-33)51-42(52-41)36-17-11-32(12-18-36)28-44-43(49)45-37-19-21-39(22-20-37)50-38-9-5-2-6-10-38/h1-22,40-42,48H,23-31H2,(H2,44,45,49)
• InChIKey: IQGWXCKRIZQAJO-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 95.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.86
LogP ≤ 5	7.66
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]-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]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea (CID 3646069) is 1-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-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]-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]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea is O=C(NCc1ccc(C2OC(CN3CCN(Cc4ccccc4)CC3)CC(c3ccc(CO)cc3)O2)cc1)Nc1ccc(Oc2ccccc2)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-(4-phenoxyphenyl)urea?

The InChIKey is IQGWXCKRIZQAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N4O5/c48-31-34-13-15-35(16-14-34)41-27-40(30-47-25-23-46(24-26-47)29-33-7-3-1-4-8-33)51-42(52-41)36-17-11-32(12-18-36)28-44-43(49)45-37-19-21-39(22-20-37)50-38-9-5-2-6-10-38/h1-22,40-42,48H,23-31H2,(H2,44,45,49).

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-(4-phenoxyphenyl)urea?

1-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea has a molecular weight of 698.86 g/mol, XLogP of 7.66, 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]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 3646069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).