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

C38H34N4O5 — CID 3633590

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

1-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea (PubChem CID 3633590) has the molecular formula C38H34N4O5 and a molecular weight of 626.71 g/mol. Its IUPAC name is 1-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
• PubChem CID: 3633590
• Molecular Formula: C38H34N4O5
• Molecular Weight: 626.71 g/mol
• Exact Mass: 626.25
• IUPAC Name: 1-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
• SMILES: O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1cccc(C2OC(Cn3cnc4ccccc43)CC(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C38H34N4O5/c43-24-26-13-15-27(16-14-26)36-22-33(23-42-25-39-34-11-4-5-12-35(34)42)46-37(47-36)28-7-6-8-30(21-28)41-38(44)40-29-17-19-32(20-18-29)45-31-9-2-1-3-10-31/h1-21,25,33,36-37,43H,22-24H2,(H2,40,41,44)
• InChIKey: JQDIZNJYFZYCLA-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 106.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.71
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea (CID 3633590) is 1-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea.

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

The canonical SMILES for 1-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea is O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1cccc(C2OC(Cn3cnc4ccccc43)CC(c3ccc(CO)cc3)O2)c1.

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

The InChIKey is JQDIZNJYFZYCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N4O5/c43-24-26-13-15-27(16-14-26)36-22-33(23-42-25-39-34-11-4-5-12-35(34)42)46-37(47-36)28-7-6-8-30(21-28)41-38(44)40-29-17-19-32(20-18-29)45-31-9-2-1-3-10-31/h1-21,25,33,36-37,43H,22-24H2,(H2,40,41,44).

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

1-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea has a molecular weight of 626.71 g/mol, XLogP of 8.21, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 3633590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).